3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium

C30H31N2+ — CID 140964877

IUPAC3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1C(C)(C)C)C(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C30H31N2/c1-22-14-12-13-19-26(22)31-23(2)27-20-21-30(24-15-8-6-9-16-24,25-17-10-7-11-18-25)32(27)28(31)29(3,4)5/h6-21H,1-5H3/q+1
InChIKeyWGUUWQRHCLAIJA-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.50
Rot. Bonds3

About 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium

3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium (PubChem CID 140964877) has the molecular formula C30H31N2+ and a molecular weight of 419.59 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
PubChem CID140964877
Molecular FormulaC30H31N2+
Molecular Weight419.59 g/mol
Exact Mass419.25
IUPAC Name3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1C(C)(C)C)C(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C30H31N2/c1-22-14-12-13-19-26(22)31-23(2)27-20-21-30(24-15-8-6-9-16-24,25-17-10-7-11-18-25)32(27)28(31)29(3,4)5/h6-21H,1-5H3/q+1
InChIKeyWGUUWQRHCLAIJA-UHFFFAOYSA-N
XLogP6.50
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium?
The IUPAC name of 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium (CID 140964877) is 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium.
What is the SMILES notation for 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium?
The canonical SMILES for 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium is Cc1ccccc1-n1c(C)c2[n+](c1C(C)(C)C)C(c1ccccc1)(c1ccccc1)C=C2.
What is the InChIKey of 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium?
The InChIKey is WGUUWQRHCLAIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2/c1-22-14-12-13-19-26(22)31-23(2)27-20-21-30(24-15-8-6-9-16-24,25-17-10-7-11-18-25)32(27)28(31)29(3,4)5/h6-21H,1-5H3/q+1.
What are the key properties of 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium?
3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium has a molecular weight of 419.59 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium is sourced from PubChem (CID 140964877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).