[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane

C39H59N2P — CID 87699138

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=P(C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(C)c1
InChIInChI=1S/C39H59N2P/c1-28-24-30(3)37(31(4)25-28)40-22-23-41(38-32(5)26-29(2)27-33(38)6)39(40)42(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-20-14-9-15-21-36/h24-27,34-36H,7-23H2,1-6H3
InChIKeyRQYWBVSUIYPXCT-UHFFFAOYSA-N
MW586.89 g/mol
LogP10.97
Rot. Bonds5

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane (PubChem CID 87699138) has the molecular formula C39H59N2P and a molecular weight of 586.89 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane
PubChem CID87699138
Molecular FormulaC39H59N2P
Molecular Weight586.89 g/mol
Exact Mass586.44
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=P(C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(C)c1
InChIInChI=1S/C39H59N2P/c1-28-24-30(3)37(31(4)25-28)40-22-23-41(38-32(5)26-29(2)27-33(38)6)39(40)42(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-20-14-9-15-21-36/h24-27,34-36H,7-23H2,1-6H3
InChIKeyRQYWBVSUIYPXCT-UHFFFAOYSA-N
XLogP10.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.89
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride
CID 173164639
dicyclohexyl-[(4S,5S)-4,5-dibutyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(4,4-dichlorocyclohexyl)-λ5-phosphane
CID 142686092
[2-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]cyclohexyl]-dicyclohexyl-(3-methylbut-2-enylidene)-λ5-phosphane;ruthenium
CID 175174466
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane
CID 87698472
2-(1,2,2,2-tetrafluoroethylidene)-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 132850287
3,5-dimethyl-2-piperidin-1-ylaniline
CID 30029941
(2,4,6-trimethylphenyl)cyclododecane
CID 123823481
1-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]piperidine
CID 22600180
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride
CID 46186636
1-(2,4,6-trimethylphenyl)piperidine-2,3-dione
CID 117013765
[cyclohexyl-(2,6-dimethoxybenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183265
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(ethoxymethylidene)ruthenium;tricyclopentylphosphanium
CID 87256901

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane (CID 87699138) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=P(C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane?
The InChIKey is RQYWBVSUIYPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N2P/c1-28-24-30(3)37(31(4)25-28)40-22-23-41(38-32(5)26-29(2)27-33(38)6)39(40)42(34-16-10-7-11-17-34,35-18-12-8-13-19-35)36-20-14-9-15-21-36/h24-27,34-36H,7-23H2,1-6H3.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane has a molecular weight of 586.89 g/mol, XLogP of 10.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane is sourced from PubChem (CID 87699138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).