1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium

C43H37N2O2+ — CID 169322370

About 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium

1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium (PubChem CID 169322370) has the molecular formula C43H37N2O2+ and a molecular weight of 613.78 g/mol. Its IUPAC name is 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
• PubChem CID: 169322370
• Molecular Formula: C43H37N2O2+
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.28
• IUPAC Name: 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
• SMILES: Cc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc3oc4c5ccccc5ccc4c3c2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C43H37N2O2/c1-24(2)32-23-36-39(31-22-20-27-13-7-8-14-28(27)41(31)47-36)37(25(3)4)40(32)45-34-17-11-10-16-33(34)44(6)43(45)38-26(5)19-21-30-29-15-9-12-18-35(29)46-42(30)38/h7-25H,1-6H3/q+1
• InChIKey: IKKNRTAWLAMYMF-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 35.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?

The IUPAC name of 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium (CID 169322370) is 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium.

What is the SMILES notation for 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?

The canonical SMILES for 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium is Cc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc3oc4c5ccccc5ccc4c3c2C(C)C)c2ccccc2[n+]1C.

What is the InChIKey of 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?

The InChIKey is IKKNRTAWLAMYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N2O2/c1-24(2)32-23-36-39(31-22-20-27-13-7-8-14-28(27)41(31)47-36)37(25(3)4)40(32)45-34-17-11-10-16-33(34)44(6)43(45)38-26(5)19-21-30-29-15-9-12-18-35(29)46-42(30)38/h7-25H,1-6H3/q+1.

What are the key properties of 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?

1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium has a molecular weight of 613.78 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium is sourced from PubChem (CID 169322370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).