1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile

C52H44N5O+ — CID 171415898

About 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile

1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile (PubChem CID 171415898) has the molecular formula C52H44N5O+ and a molecular weight of 754.96 g/mol. Its IUPAC name is 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile
• PubChem CID: 171415898
• Molecular Formula: C52H44N5O+
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.35
• IUPAC Name: 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile
• SMILES: CC(C)(C)c1cc(-n2c[n+](-c3cccc(Cc4ccc5c6ccccc6n(-c6nccc7oc8c(C#N)cccc8c67)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C52H44N5O/c1-51(2,3)36-28-37(52(4,5)6)30-39(29-36)56-32-55(44-19-9-10-20-45(44)56)38-15-11-13-33(26-38)25-34-21-22-41-40-16-7-8-18-43(40)57(46(41)27-34)50-48-42-17-12-14-35(31-53)49(42)58-47(48)23-24-54-50/h7-24,26-30,32H,25H2,1-6H3/q+1
• InChIKey: YWKUHGARNABTCU-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 63.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile?

The IUPAC name of 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile (CID 171415898) is 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile.

What is the SMILES notation for 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile?

The canonical SMILES for 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile is CC(C)(C)c1cc(-n2c[n+](-c3cccc(Cc4ccc5c6ccccc6n(-c6nccc7oc8c(C#N)cccc8c67)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile?

The InChIKey is YWKUHGARNABTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N5O/c1-51(2,3)36-28-37(52(4,5)6)30-39(29-36)56-32-55(44-19-9-10-20-45(44)56)38-15-11-13-33(26-38)25-34-21-22-41-40-16-7-8-18-43(40)57(46(41)27-34)50-48-42-17-12-14-35(31-53)49(42)58-47(48)23-24-54-50/h7-24,26-30,32H,25H2,1-6H3/q+1.

What are the key properties of 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile?

1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile has a molecular weight of 754.96 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[3-(3,5-ditert-butylphenyl)benzimidazol-1-ium-1-yl]phenyl]methyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine-6-carbonitrile is sourced from PubChem (CID 171415898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).