1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium

C43H55N2+ — CID 176645904

About 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium

1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium (PubChem CID 176645904) has the molecular formula C43H55N2+ and a molecular weight of 599.93 g/mol. Its IUPAC name is 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium
• PubChem CID: 176645904
• Molecular Formula: C43H55N2+
• Molecular Weight: 599.93 g/mol
• Exact Mass: 599.44
• IUPAC Name: 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium
• SMILES: CC(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc(C(C)C)c1-n1c(C(C)C)[n+](C)c2ccccc21
• InChI: InChI=1S/C43H55N2/c1-27(2)36-24-33(25-37(28(3)4)40(36)45-39-17-15-14-16-38(39)44(13)41(45)29(5)6)31-20-18-30(19-21-31)32-22-34(42(7,8)9)26-35(23-32)43(10,11)12/h14-29H,1-13H3/q+1
• InChIKey: ZUMYRAWQVWGXJC-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.93
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium?

The IUPAC name of 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium (CID 176645904) is 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium.

What is the SMILES notation for 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium?

The canonical SMILES for 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium is CC(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc(C(C)C)c1-n1c(C(C)C)[n+](C)c2ccccc21.

What is the InChIKey of 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium?

The InChIKey is ZUMYRAWQVWGXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N2/c1-27(2)36-24-33(25-37(28(3)4)40(36)45-39-17-15-14-16-38(39)44(13)41(45)29(5)6)31-20-18-30(19-21-31)32-22-34(42(7,8)9)26-35(23-32)43(10,11)12/h14-29H,1-13H3/q+1.

What are the key properties of 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium?

1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium has a molecular weight of 599.93 g/mol, XLogP of 11.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-propan-2-ylbenzimidazol-3-ium is sourced from PubChem (CID 176645904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).