10113249 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 15 15 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 3 7 8 4 9 10 4 5 31 6 32 33 34 35 36 37 38 11 15 12 16 13 17 14 18 19 39 20 40 21 41 22 42 23 43 24 44 25 45 26 46 27 47 28 48 29 49 30 50 27 51 28 52 29 53 30 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 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 3 1 5 4 31 2 1 4 2 6 3 32 2 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 4.5981 6.3301 5.4641 5.4641 6.3301 4.5981 4.5981 3.732 6.3301 7.1962 5.4641 2.866 7.1962 7.1962 3.732 3.732 5.4641 8.0622 5.4641 2 7.1962 8.0622 3.732 2.866 5.4641 8.9282 4.5981 2 6.3301 8.9282 5.4641 5.4641 6.6401 6.8671 6.0201 4.2881 4.0611 4.9081 6.001 2.866 7.7331 6.6592 3.1951 4.269 4.9272 8.0622 6.001 1.4631 7.7331 8.0622 3.1951 2.866 4.9272 9.4651 4.5981 1.4631 6.3301 9.4651 1 -1 0.5 -0.5 1 -1 2 0.5 -2 -0.5 2.5 1 -2.5 0.5 2.5 -0.5 -2.5 -1 3.5 0.5 -3.5 1 3.5 -1 -3.5 -0.5 4 -0.5 -4 0.5 1.12 -1.12 0.4631 1.31 1.5369 -0.4631 -1.31 -1.5369 2.19 1.62 -2.19 0.81 2.19 -0.81 -2.19 -1.62 3.81 0.81 -3.81 1.62 3.81 -1.62 -3.81 -0.81 4.62 -0.81 -4.62 0.81 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 4 7 7 8 8 9 9 10 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 5 6 11 15 12 16 13 17 14 18 19 20 21 22 23 24 25 26 27 28 29 30 27 28 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07800030000000000000000000000000000000000003060C18000000000000154000018080000000008008810003200800000208000204200000200002000000888000000880820228011108020002080000888070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S)-2-diphenylphosphanyl-1-methyl-propyl]-diphenyl-phosphane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3S)-3-diphenylphosphinobutan-2-yl]-diphenylphosphine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>S</I>,3<I>S</I>)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenyl-phosphane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S)-2-diphenylphosphino-1-methyl-propyl]-diphenyl-phosphine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H28P2/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-24H,1-2H3/t23-,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FWXAUDSWDBGCMN-ZEQRLZLVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.16662489 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H28P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C)P(C1=CC=CC=C1)C2=CC=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]([C@H](C)P(C1=CC=CC=C1)C2=CC=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.16662489 30 2 2 0 0 0 0 0 1 -1