1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium

C43H37N2O+ — CID 167388148

About 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium

1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium (PubChem CID 167388148) has the molecular formula C43H37N2O+ and a molecular weight of 598.79 g/mol. Its IUPAC name is 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium
• PubChem CID: 167388148
• Molecular Formula: C43H37N2O+
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.30
• IUPAC Name: 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium
• SMILES: [2H]C1(c2ccc(-c3ccc(-n4c(-c5c(C)ccc6c5oc5c7ccccc7ccc65)[n+](C)c5ccccc54)cc3)cc2)CCCCC1
• InChI: InChI=1S/C43H37N2O/c1-28-16-26-37-36-27-23-33-12-6-7-13-35(33)41(36)46-42(37)40(28)43-44(2)38-14-8-9-15-39(38)45(43)34-24-21-32(22-25-34)31-19-17-30(18-20-31)29-10-4-3-5-11-29/h6-9,12-27,29H,3-5,10-11H2,1-2H3/q+1/i29D
• InChIKey: CLQCMADCQOBWJG-RQHRFERCSA-N
• XLogP: 11.20
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	11.20
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-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium?

The IUPAC name of 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium (CID 167388148) is 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium.

What is the SMILES notation for 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium?

The canonical SMILES for 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium is [2H]C1(c2ccc(-c3ccc(-n4c(-c5c(C)ccc6c5oc5c7ccccc7ccc65)[n+](C)c5ccccc54)cc3)cc2)CCCCC1.

What is the InChIKey of 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium?

The InChIKey is CLQCMADCQOBWJG-RQHRFERCSA-N. The full InChI is InChI=1S/C43H37N2O/c1-28-16-26-37-36-27-23-33-12-6-7-13-35(33)41(36)46-42(37)40(28)43-44(2)38-14-8-9-15-39(38)45(43)34-24-21-32(22-25-34)31-19-17-30(18-20-31)29-10-4-3-5-11-29/h6-9,12-27,29H,3-5,10-11H2,1-2H3/q+1/i29D.

What are the key properties of 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium?

1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium has a molecular weight of 598.79 g/mol, XLogP of 11.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium is sourced from PubChem (CID 167388148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).