1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

C46H43N2O+ — CID 167387883

About 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (PubChem CID 167387883) has the molecular formula C46H43N2O+ and a molecular weight of 639.86 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• PubChem CID: 167387883
• Molecular Formula: C46H43N2O+
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.34
• IUPAC Name: 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• SMILES: Cc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc(C3=CC=C(c4ccccc4)CC=C3)cc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C46H43N2O/c1-29(2)38-27-35(34-18-14-17-33(24-25-34)32-15-8-7-9-16-32)28-39(30(3)4)44(38)48-41-21-12-11-20-40(41)47(6)46(48)43-31(5)23-26-37-36-19-10-13-22-42(36)49-45(37)43/h7-16,18-30H,17H2,1-6H3/q+1
• InChIKey: CCBVYMZAHJOSBY-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

The IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (CID 167387883) is 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

What is the SMILES notation for 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

The canonical SMILES for 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc(C3=CC=C(c4ccccc4)CC=C3)cc2C(C)C)c2ccccc2[n+]1C.

What is the InChIKey of 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

The InChIKey is CCBVYMZAHJOSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N2O/c1-29(2)38-27-35(34-18-14-17-33(24-25-34)32-15-8-7-9-16-32)28-39(30(3)4)44(38)48-41-21-12-11-20-40(41)47(6)46(48)43-31(5)23-26-37-36-19-10-13-22-42(36)49-45(37)43/h7-16,18-30H,17H2,1-6H3/q+1.

What are the key properties of 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium has a molecular weight of 639.86 g/mol, XLogP of 12.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 167387883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).