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

C42H48N4P+ — CID 102349812

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2P=c2n(-c3c(C)cc(C)cc3C)ccn2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H48N4P/c1-25-17-29(5)37(30(6)18-25)43-13-14-44(38-31(7)19-26(2)20-32(38)8)41(43)47-42-45(39-33(9)21-27(3)22-34(39)10)15-16-46(42)40-35(11)23-28(4)24-36(40)12/h13-24H,1-12H3/q+1
InChIKeyBLAAPPNYDDKOPS-UHFFFAOYSA-N
MW639.85 g/mol
LogP9.84
Rot. Bonds5

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

[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane (PubChem CID 102349812) has the molecular formula C42H48N4P+ and a molecular weight of 639.85 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane
PubChem CID102349812
Molecular FormulaC42H48N4P+
Molecular Weight639.85 g/mol
Exact Mass639.36
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2P=c2n(-c3c(C)cc(C)cc3C)ccn2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H48N4P/c1-25-17-29(5)37(30(6)18-25)43-13-14-44(38-31(7)19-26(2)20-32(38)8)41(43)47-42-45(39-33(9)21-27(3)22-34(39)10)15-16-46(42)40-35(11)23-28(4)24-36(40)12/h13-24H,1-12H3/q+1
InChIKeyBLAAPPNYDDKOPS-UHFFFAOYSA-N
XLogP9.84
TPSA18.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.85
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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]methanedithiolate;carbon monoxide;dichloromethane;rhenium
CID 139169546
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane
CID 102259929
5-methyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-3-ium-4-ol
CID 177430023
1,3-bis(2,4,6-trimethylphenyl)imidazole-2-selone
CID 122228843
1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
CID 15535038
2-[(Z)-3-ethoxy-1-phenylprop-2-enyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
CID 132992065
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol
CID 134949354
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide;copper(1+)
CID 171157426
bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))
CID 139157775
5-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]diazenyl]-N,N-dibutylpyridin-2-amine
CID 58798097

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane?
The IUPAC name of [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) is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2P=c2n(-c3c(C)cc(C)cc3C)ccn2-c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane?
The InChIKey is BLAAPPNYDDKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4P/c1-25-17-29(5)37(30(6)18-25)43-13-14-44(38-31(7)19-26(2)20-32(38)8)41(43)47-42-45(39-33(9)21-27(3)22-34(39)10)15-16-46(42)40-35(11)23-28(4)24-36(40)12/h13-24H,1-12H3/q+1.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane?
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane has a molecular weight of 639.85 g/mol, XLogP of 9.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane is sourced from PubChem (CID 102349812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).