1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium

C69H57N2+ — CID 102288224

IUPAC1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(-n2cc[n+](-c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)c2)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C69H57N2/c1-50-45-60(64(52-27-11-3-12-28-52)53-29-13-4-14-30-53)68(61(46-50)65(54-31-15-5-16-32-54)55-33-17-6-18-34-55)70-43-44-71(49-70)69-62(66(56-35-19-7-20-36-56)57-37-21-8-22-38-57)47-51(2)48-63(69)67(58-39-23-9-24-40-58)59-41-25-10-26-42-59/h3-49,64-67H,1-2H3/q+1
InChIKeyYYMKPCCFLGVGSO-UHFFFAOYSA-N
MW914.23 g/mol
LogP16.09
Rot. Bonds14

About 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium

1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium (PubChem CID 102288224) has the molecular formula C69H57N2+ and a molecular weight of 914.23 g/mol. Its IUPAC name is 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium
PubChem CID102288224
Molecular FormulaC69H57N2+
Molecular Weight914.23 g/mol
Exact Mass913.45
IUPAC Name1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(-n2cc[n+](-c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)c2)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C69H57N2/c1-50-45-60(64(52-27-11-3-12-28-52)53-29-13-4-14-30-53)68(61(46-50)65(54-31-15-5-16-32-54)55-33-17-6-18-34-55)70-43-44-71(49-70)69-62(66(56-35-19-7-20-36-56)57-37-21-8-22-38-57)47-51(2)48-63(69)67(58-39-23-9-24-40-58)59-41-25-10-26-42-59/h3-49,64-67H,1-2H3/q+1
InChIKeyYYMKPCCFLGVGSO-UHFFFAOYSA-N
XLogP16.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.23
LogP ≤ 516.09
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium (CID 102288224) is 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium is Cc1cc(C(c2ccccc2)c2ccccc2)c(-n2cc[n+](-c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)c2)c(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium?
The InChIKey is YYMKPCCFLGVGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57N2/c1-50-45-60(64(52-27-11-3-12-28-52)53-29-13-4-14-30-53)68(61(46-50)65(54-31-15-5-16-32-54)55-33-17-6-18-34-55)70-43-44-71(49-70)69-62(66(56-35-19-7-20-36-56)57-37-21-8-22-38-57)47-51(2)48-63(69)67(58-39-23-9-24-40-58)59-41-25-10-26-42-59/h3-49,64-67H,1-2H3/q+1.
What are the key properties of 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium?
1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium has a molecular weight of 914.23 g/mol, XLogP of 16.09, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dibenzhydryl-4-methylphenyl)imidazol-1-ium is sourced from PubChem (CID 102288224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).