636044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 15 15 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 41 42 11 19 20 12 21 22 7 8 5 6 9 10 7 13 8 14 11 12 43 44 45 46 47 48 15 16 17 49 18 50 17 51 18 52 53 54 23 27 24 28 25 29 26 30 31 55 32 56 33 57 34 58 35 59 36 60 37 61 38 62 39 63 40 64 41 65 42 66 39 67 40 68 41 69 42 70 71 72 73 74 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 4.9602 9.748 7.3541 7.3541 6.4881 8.2201 6.4881 8.2201 6.8541 7.8541 5.5941 9.1141 5.5941 9.1141 4.6881 10.0201 4.6881 10.0201 3.9735 5.3131 10.7347 9.3951 3.6206 4.6792 11.3686 10.029 3.3396 6.2999 11.0876 8.4083 2.6339 5.0321 12.3553 9.6761 2.3529 6.6527 12.0743 8.0555 2 6.0188 12.7082 8.6894 6.3172 6.5441 7.391 7.3172 8.1641 8.391 5.6013 9.1069 4.1523 10.5559 4.1523 10.5559 4.0136 4.0674 11.1498 10.6408 3.5584 6.6929 10.6946 8.0153 2.4151 4.6391 12.7484 10.0691 1.9598 7.2645 12.2931 7.4437 1.3882 6.2376 13.32 8.4706 0.4335 0.4335 -0.3745 -2.3745 -1.8745 -1.8745 -0.8745 -0.8745 -3.2406 -3.2406 -0.3399 -0.3399 -2.4092 -2.4092 -0.8537 -0.8537 -1.8954 -1.8954 0.2713 1.3692 0.2713 1.3692 -0.6644 2.1426 1.0447 2.1426 1.0447 1.5315 -0.6644 1.5315 -0.8266 3.0783 0.8825 3.0783 0.8825 2.4671 -0.8266 2.4671 -0.0532 3.2406 -0.0532 3.2406 -2.9306 -3.7775 -3.5506 -3.5506 -3.7775 -2.9306 -3.0292 -3.0292 -0.5417 -0.5417 -2.2074 -2.2074 -1.1439 2.042 1.6248 2.042 1.6248 1.0519 -1.1439 1.0519 -1.4068 3.5578 1.362 3.5578 1.362 2.5677 -1.4068 2.5677 -0.1538 3.8207 -0.1538 3.8207 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 11 12 13 14 15 16 19 19 20 20 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 13 8 14 11 12 15 16 17 18 17 18 23 27 24 28 25 29 26 30 31 32 33 34 35 36 37 38 39 40 41 42 39 40 41 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 731 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C20030000000000000000000000000000000000003460C1830000000000915400001A08000000000E048098003206800004208002204200000208002020000888000408880C262284311A823820A4C01108A80780C0E00F80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-diphenylphosphanyl-9,9-dimethyl-xanthen-4-yl)-diphenyl-phosphane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-diphenylphosphino-9,9-dimethyl-4-xanthenyl)-diphenylphosphine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-diphenylphosphanyl-9,9-dimethyl-xanthen-4-yl)-diphenyl-phosphane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-diphenylphosphino-9,9-dimethyl-xanthen-4-yl)-diphenyl-phosphine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C39H32OP2/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CXNIUSPIQKWYAI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 578.19283964 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C39H32OP2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 578.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 578.19283964 42 0 0 0 0 0 0 0 1 -1