(1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine

C28H42NP2- — CID 134959452

IUPAC(1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine
SMILESC[C@@H]([c-]1cccc1[P@@](C)c1ccccc1P(C1CCCCC1)C1CCCCC1)N(C)C
InChIInChI=1S/C28H42NP2/c1-22(29(2)3)25-18-13-21-26(25)30(4)27-19-11-12-20-28(27)31(23-14-7-5-8-15-23)24-16-9-6-10-17-24/h11-13,18-24H,5-10,14-17H2,1-4H3/q-1/t22-,30+/m0/s1
InChIKeyLRTFKPJRIZTNOE-SMSORMJASA-N
MW454.60 g/mol
LogP6.86
Rot. Bonds7

About (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine

(1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine (PubChem CID 134959452) has the molecular formula C28H42NP2- and a molecular weight of 454.60 g/mol. Its IUPAC name is (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine
PubChem CID134959452
Molecular FormulaC28H42NP2-
Molecular Weight454.60 g/mol
Exact Mass454.28
IUPAC Name(1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine
SMILESC[C@@H]([c-]1cccc1[P@@](C)c1ccccc1P(C1CCCCC1)C1CCCCC1)N(C)C
InChIInChI=1S/C28H42NP2/c1-22(29(2)3)25-18-13-21-26(25)30(4)27-19-11-12-20-28(27)31(23-14-7-5-8-15-23)24-16-9-6-10-17-24/h11-13,18-24H,5-10,14-17H2,1-4H3/q-1/t22-,30+/m0/s1
InChIKeyLRTFKPJRIZTNOE-SMSORMJASA-N
XLogP6.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

dicyclohexyl-[1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane
CID 134942525
cyclopentane;dicyclohexyl-[5-(1-phosphanylethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
CID 90214747
di(cyclobutyl)-[2-di(cyclobutyl)phosphanylphenyl]phosphane
CID 90110127
cyclopentane;dicyclohexyl-[5-(1-methoxyethyl)cyclopenta-1,3-dien-1-yl]phosphane;iron
CID 87987241
cyclopentane;ditert-butyl-[(1R)-1-(2-dicyclohexylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
CID 87088713
1-(5-dicyclohexylphosphanylcyclopenta-1,4-dien-1-yl)-1-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylmethanamine
CID 176507821
cyclopentane;dicyclohexyl-[1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]phosphane;iron
CID 87113937
cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
CID 131726978
dicyclohexyl-[2-(2-dicyclohexylphosphanyl-6-methylphenyl)-3-methylphenyl]phosphane;ruthenium(2+);diiodide
CID 23179241
dicyclohexyl-[2-[[2-[cyclohexyl(methyl)phosphanyl]phenyl]-(2-dicyclohexylphosphanylphenyl)boranyl]phenyl]phosphane
CID 160895247
(1R)-1-(2-bromocyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine
CID 164665887
6-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylcyclohexa-2,4-dien-1-amine
CID 146582990

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine?
The IUPAC name of (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine (CID 134959452) is (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine is C[C@@H]([c-]1cccc1[P@@](C)c1ccccc1P(C1CCCCC1)C1CCCCC1)N(C)C.
What is the InChIKey of (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine?
The InChIKey is LRTFKPJRIZTNOE-SMSORMJASA-N. The full InChI is InChI=1S/C28H42NP2/c1-22(29(2)3)25-18-13-21-26(25)30(4)27-19-11-12-20-28(27)31(23-14-7-5-8-15-23)24-16-9-6-10-17-24/h11-13,18-24H,5-10,14-17H2,1-4H3/q-1/t22-,30+/m0/s1.
What are the key properties of (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine?
(1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine has a molecular weight of 454.60 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(2-dicyclohexylphosphanylphenyl)-methylphosphanyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 134959452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).