[(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane

C36H44NP — CID 101355959

IUPAC[(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1c1cccc([C@@H](P(c2ccccc2)c2ccccc2)C(C)(C)C2=CCC=C2)n1
InChIInChI=1S/C36H44NP/c1-26(2)31-24-23-27(3)25-32(31)33-21-14-22-34(37-33)35(36(4,5)28-15-12-13-16-28)38(29-17-8-6-9-18-29)30-19-10-7-11-20-30/h6-12,14-22,26-27,31-32,35H,13,23-25H2,1-5H3/t27-,31+,32-,35-/m1/s1
InChIKeyGHGPCDNPAAWMTG-ZTKQPSFTSA-N
MW521.73 g/mol
LogP9.34
Rot. Bonds8

About [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane

[(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane (PubChem CID 101355959) has the molecular formula C36H44NP and a molecular weight of 521.73 g/mol. Its IUPAC name is [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane.

Molecular Properties

Compound Name[(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane
PubChem CID101355959
Molecular FormulaC36H44NP
Molecular Weight521.73 g/mol
Exact Mass521.32
IUPAC Name[(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1c1cccc([C@@H](P(c2ccccc2)c2ccccc2)C(C)(C)C2=CCC=C2)n1
InChIInChI=1S/C36H44NP/c1-26(2)31-24-23-27(3)25-32(31)33-21-14-22-34(37-33)35(36(4,5)28-15-12-13-16-28)38(29-17-8-6-9-18-29)30-19-10-7-11-20-30/h6-12,14-22,26-27,31-32,35H,13,23-25H2,1-5H3/t27-,31+,32-,35-/m1/s1
InChIKeyGHGPCDNPAAWMTG-ZTKQPSFTSA-N
XLogP9.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane with MolForge

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Related Compounds

2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]quinoline
CID 122214686
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
CID 98053481
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
CID 2734569
4-methyl-2-[5-(5-methyl-2-propan-2-ylcyclohexyl)cyclopenta-1,4-dien-1-yl]-1-propan-2-ylcyclohexane
CID 88632745
[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]methyl-diphenylphosphane
CID 101367033
2-methyl-N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11899942
bis(5-methyl-2-propan-2-ylcyclohexyl)-phenyl-phosphanylphosphanium
CID 88798842
diphenyl-[(1R,2S)-2-(6-propan-2-yl-2-pyridinyl)cyclohexyl]phosphane
CID 102512205
5-methyl-N-[(1R)-1-phenylethyl]-2-propan-2-ylcyclohexan-1-amine
CID 81350586
2-[3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1H-inden-1-yl]ethyl-diphenylphosphane
CID 101086421
2-[3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1H-inden-1-yl]ethyl-diphenylphosphane
CID 101086420
5-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 60960720

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane?
The IUPAC name of [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane (CID 101355959) is [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane.
What is the SMILES notation for [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane?
The canonical SMILES for [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1c1cccc([C@@H](P(c2ccccc2)c2ccccc2)C(C)(C)C2=CCC=C2)n1.
What is the InChIKey of [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane?
The InChIKey is GHGPCDNPAAWMTG-ZTKQPSFTSA-N. The full InChI is InChI=1S/C36H44NP/c1-26(2)31-24-23-27(3)25-32(31)33-21-14-22-34(37-33)35(36(4,5)28-15-12-13-16-28)38(29-17-8-6-9-18-29)30-19-10-7-11-20-30/h6-12,14-22,26-27,31-32,35H,13,23-25H2,1-5H3/t27-,31+,32-,35-/m1/s1.
What are the key properties of [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane?
[(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane has a molecular weight of 521.73 g/mol, XLogP of 9.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-cyclopenta-1,4-dien-1-yl-2-methyl-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]propyl]-diphenylphosphane is sourced from PubChem (CID 101355959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).