1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium

C45H41N2+ — CID 132596566

IUPAC1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C(c3ccccc3)c3ccccc3)c2)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H41N2/c1-32-27-34(3)44(40(29-32)42(36-17-9-5-10-18-36)37-19-11-6-12-20-37)46-25-26-47(31-46)45-35(4)28-33(2)30-41(45)43(38-21-13-7-14-22-38)39-23-15-8-16-24-39/h5-31,42-43H,1-4H3/q+1
InChIKeyGVUPYABHKFSCTC-UHFFFAOYSA-N
MW609.84 g/mol
LogP10.35
Rot. Bonds8

About 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium

1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium (PubChem CID 132596566) has the molecular formula C45H41N2+ and a molecular weight of 609.84 g/mol. Its IUPAC name is 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium
PubChem CID132596566
Molecular FormulaC45H41N2+
Molecular Weight609.84 g/mol
Exact Mass609.33
IUPAC Name1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C(c3ccccc3)c3ccccc3)c2)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H41N2/c1-32-27-34(3)44(40(29-32)42(36-17-9-5-10-18-36)37-19-11-6-12-20-37)46-25-26-47(31-46)45-35(4)28-33(2)30-41(45)43(38-21-13-7-14-22-38)39-23-15-8-16-24-39/h5-31,42-43H,1-4H3/q+1
InChIKeyGVUPYABHKFSCTC-UHFFFAOYSA-N
XLogP10.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.84
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride
CID 54577259
1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
CID 15535038
bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))
CID 139157775
1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium
CID 141382552
CID 88849597
CID 88849597
1-(2,6-dibenzhydryl-4-methoxyphenyl)-3-(2,6-dibenzhydryl-4-methylphenyl)-2H-imidazole
CID 158181373
1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139191768
CID 166445578
CID 166445578
2,4-dimethyl-1-[(4-methylphenyl)-phenylmethyl]benzene
CID 22389703
2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine
CID 168956458
diphenyl-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]phosphane bromide
CID 11431545
1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 132837350

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium (CID 132596566) is 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C(c3ccccc3)c3ccccc3)c2)c(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium?
The InChIKey is GVUPYABHKFSCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N2/c1-32-27-34(3)44(40(29-32)42(36-17-9-5-10-18-36)37-19-11-6-12-20-37)46-25-26-47(31-46)45-35(4)28-33(2)30-41(45)43(38-21-13-7-14-22-38)39-23-15-8-16-24-39/h5-31,42-43H,1-4H3/q+1.
What are the key properties of 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium?
1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium has a molecular weight of 609.84 g/mol, XLogP of 10.35, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-benzhydryl-4,6-dimethylphenyl)imidazol-1-ium is sourced from PubChem (CID 132596566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).