10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium

C42H36N3O+ — CID 156672166

About 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium

10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium (PubChem CID 156672166) has the molecular formula C42H36N3O+ and a molecular weight of 598.77 g/mol. Its IUPAC name is 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium.

Molecular Properties

• Compound Name: 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium
• PubChem CID: 156672166
• Molecular Formula: C42H36N3O+
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.29
• IUPAC Name: 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cccc4c3oc3c4ccc4[n+]3CCCC4)nc3c4ccccc4ccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C42H36N3O/c1-42(2,3)29-20-24-36(35(26-29)27-12-5-4-6-13-27)45-37-23-19-28-14-7-8-16-31(28)38(37)43-40(45)34-18-11-17-32-33-22-21-30-15-9-10-25-44(30)41(33)46-39(32)34/h4-8,11-14,16-24,26H,9-10,15,25H2,1-3H3/q+1
• InChIKey: VJGYELLFJOXQSU-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	10.33
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 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium?

The IUPAC name of 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium (CID 156672166) is 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium.

What is the SMILES notation for 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium?

The canonical SMILES for 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium is CC(C)(C)c1ccc(-n2c(-c3cccc4c3oc3c4ccc4[n+]3CCCC4)nc3c4ccccc4ccc32)c(-c2ccccc2)c1.

What is the InChIKey of 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium?

The InChIKey is VJGYELLFJOXQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N3O/c1-42(2,3)29-20-24-36(35(26-29)27-12-5-4-6-13-27)45-37-23-19-28-14-7-8-16-31(28)38(37)43-40(45)34-18-11-17-32-33-22-21-30-15-9-10-25-44(30)41(33)46-39(32)34/h4-8,11-14,16-24,26H,9-10,15,25H2,1-3H3/q+1.

What are the key properties of 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium?

10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium has a molecular weight of 598.77 g/mol, XLogP of 10.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4-tert-butyl-2-phenylphenyl)benzo[e]benzimidazol-2-yl]-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]quinolizin-12-ium is sourced from PubChem (CID 156672166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).