zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide

C148H129ClN10O6P4PdZn — CID 159272258

IUPACzinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide
SMILESN#Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.N#Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.[C-]#N.[C-]#N.[Pd].[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C25H23N3O2.C24H23ClN2O2.4C18H15P.2CN.Pd.Zn/c2*26-13-18-10-9-16(14-27-18)11-17-12-21-22(20-6-2-1-5-19(17)20)15-28(25(21)30)23-7-3-4-8-24(23)29;25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;;/h2*1-2,5-6,9-10,12,14,23-24,29H,3-4,7-8,11,15H2;1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;4*1-15H;;;;/q;;;;;;;2*-1;;+2/t2*23-,24-;21-,22-;;;;;;;;/m000......../s1
InChIKeyFVXWWQLMODSIHP-KUAOAYLDSA-N
MW2474.88 g/mol
LogP26.62
Rot. Bonds21

About zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide

zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide (PubChem CID 159272258) has the molecular formula C148H129ClN10O6P4PdZn and a molecular weight of 2474.88 g/mol. Its IUPAC name is zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide.

Molecular Properties

Compound Namezinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide
PubChem CID159272258
Molecular FormulaC148H129ClN10O6P4PdZn
Molecular Weight2474.88 g/mol
Exact Mass2470.71
IUPAC Namezinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide
SMILESN#Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.N#Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.[C-]#N.[C-]#N.[Pd].[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C25H23N3O2.C24H23ClN2O2.4C18H15P.2CN.Pd.Zn/c2*26-13-18-10-9-16(14-27-18)11-17-12-21-22(20-6-2-1-5-19(17)20)15-28(25(21)30)23-7-3-4-8-24(23)29;25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;;/h2*1-2,5-6,9-10,12,14,23-24,29H,3-4,7-8,11,15H2;1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;4*1-15H;;;;/q;;;;;;;2*-1;;+2/t2*23-,24-;21-,22-;;;;;;;;/m000......../s1
InChIKeyFVXWWQLMODSIHP-KUAOAYLDSA-N
XLogP26.62
TPSA255.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002474.88
LogP ≤ 526.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide?
The IUPAC name of zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide (CID 159272258) is zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide.
What is the SMILES notation for zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide?
The canonical SMILES for zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide is N#Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.N#Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.[C-]#N.[C-]#N.[Pd].[Zn+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide?
The InChIKey is FVXWWQLMODSIHP-KUAOAYLDSA-N. The full InChI is InChI=1S/2C25H23N3O2.C24H23ClN2O2.4C18H15P.2CN.Pd.Zn/c2*26-13-18-10-9-16(14-27-18)11-17-12-21-22(20-6-2-1-5-19(17)20)15-28(25(21)30)23-7-3-4-8-24(23)29;25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2;;/h2*1-2,5-6,9-10,12,14,23-24,29H,3-4,7-8,11,15H2;1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;4*1-15H;;;;/q;;;;;;;2*-1;;+2/t2*23-,24-;21-,22-;;;;;;;;/m000......../s1.
What are the key properties of zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide?
zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide has a molecular weight of 2474.88 g/mol, XLogP of 26.62, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide is sourced from PubChem (CID 159272258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).