[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane

C34H48N2P+ — CID 102259929

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2CP(C2CCCCC2)C2CCCCC2)c(C)c1
InChIInChI=1S/C34H48N2P/c1-24-19-26(3)33(27(4)20-24)35-17-18-36(34-28(5)21-25(2)22-29(34)6)32(35)23-37(30-13-9-7-10-14-30)31-15-11-8-12-16-31/h17-22,30-31H,7-16,23H2,1-6H3/q+1
InChIKeyGAZBBOUPNUZXRU-UHFFFAOYSA-N
MW515.75 g/mol
LogP9.25
Rot. Bonds6

About [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane

[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane (PubChem CID 102259929) has the molecular formula C34H48N2P+ and a molecular weight of 515.75 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane
PubChem CID102259929
Molecular FormulaC34H48N2P+
Molecular Weight515.75 g/mol
Exact Mass515.35
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2CP(C2CCCCC2)C2CCCCC2)c(C)c1
InChIInChI=1S/C34H48N2P/c1-24-19-26(3)33(27(4)20-24)35-17-18-36(34-28(5)21-25(2)22-29(34)6)32(35)23-37(30-13-9-7-10-14-30)31-15-11-8-12-16-31/h17-22,30-31H,7-16,23H2,1-6H3/q+1
InChIKeyGAZBBOUPNUZXRU-UHFFFAOYSA-N
XLogP9.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide
CID 50907228
2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide
CID 156773599
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-diethoxyphosphane
CID 102453560
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane
CID 102349812
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium
CID 139169546
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane
CID 87699138
5-methyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-3-ium-4-ol
CID 177430023
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol
CID 134949354
2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
CID 132992065
tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane
CID 139129017
5,6-dimethyl-1-(2,4,6-trimethylphenyl)-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 146740117
3-cyclotridecyl-1-(2,4,6-trimethylphenyl)-1,3-azaphosphol-1-ium
CID 139542257

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane (CID 102259929) is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2CP(C2CCCCC2)C2CCCCC2)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane?
The InChIKey is GAZBBOUPNUZXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2P/c1-24-19-26(3)33(27(4)20-24)35-17-18-36(34-28(5)21-25(2)22-29(34)6)32(35)23-37(30-13-9-7-10-14-30)31-15-11-8-12-16-31/h17-22,30-31H,7-16,23H2,1-6H3/q+1.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane?
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane has a molecular weight of 515.75 g/mol, XLogP of 9.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane is sourced from PubChem (CID 102259929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).