635956 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 26 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 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 2 4 -1 5 -1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 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 35 36 37 4 5 4 10 11 5 12 13 6 7 8 9 14 38 15 39 16 40 17 41 18 22 19 23 20 24 21 25 15 42 43 17 44 45 26 46 27 47 28 48 29 49 30 50 31 51 32 52 33 53 34 54 35 55 36 56 37 57 34 58 35 59 36 60 37 61 62 63 64 65 6 6 1 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 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 5.7268 5.8083 5 6.396 5.866 7.1391 6.8027 6.5352 6.366 6.2149 4.8137 5 4 8.0052 7.7972 7.4487 7.3442 5.6272 4.2258 4.134 3.5 7.2095 4.407 5.866 3.5 6.0339 3.2313 4.134 2.5 7.6162 3.4125 5.866 2.5 7.0284 2.8246 5 2 7.0743 6.4927 6.4062 6.1138 8.5716 8.2121 7.9856 7.8049 5.0106 4.478 3.597 3.81 7.5739 4.7714 6.403 3.81 5.6695 2.8669 3.597 2.19 8.2328 3.1604 6.403 2.19 7.2806 2.208 5 1.38 0.0987 1.651 -1.3915 0.8419 -0.8915 0.1727 1.7554 -0.1484 -1.7576 2.5644 1.5464 -2.3915 -1.3915 0.6727 1.6509 -0.5551 -1.5496 3.3735 2.3554 -2.8915 -2.2576 2.669 0.6328 -2.8915 -0.5256 4.287 2.2509 -3.8915 -2.2576 3.5825 0.5283 -3.8915 -0.5255 4.3915 1.3373 -4.3915 -1.3915 -0.4439 2.2924 0.4581 -2.324 0.4206 2.1116 -0.2451 -1.9645 3.3086 2.9218 -2.5815 -2.7945 2.1674 0.1312 -2.5815 0.0113 4.7886 2.7524 -4.2015 -2.7945 3.6473 -0.0381 -4.2015 0.0114 4.9579 1.2724 -5.0115 -1.3915 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 4 4 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 7 8 9 14 15 16 17 18 22 19 23 20 24 21 25 15 17 26 27 28 29 30 31 32 33 34 35 36 37 34 35 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 487 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07C00030000002000000000000000000001830000003060C18000000000000154000018080000000008008010003000800000208000204200000200002000000888000000880820228011108020002080000888070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;cyclopenta-2,4-dien-1-yl(diphenyl)phosphane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-cyclopenta-2,4-dienyl(diphenyl)phosphine;iron(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;cyclopenta-2,4-dien-1-yl(diphenyl)phosphine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C17H14P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*1-14H;/q2*-1;+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KZPYGQFFRCFCPP-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.101560 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H28FeP2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.[Fe+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.[Fe+2] 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 2021.10.14 554.101560 37 0 0 0 0 0 0 0 3 -1