2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole

C52H39N5O — CID 166052925

About 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole

2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole (PubChem CID 166052925) has the molecular formula C52H39N5O and a molecular weight of 749.92 g/mol. Its IUPAC name is 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole
• PubChem CID: 166052925
• Molecular Formula: C52H39N5O
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.32
• IUPAC Name: 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole
• SMILES: [c-]1n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(N6CCCC6)ccn5)c4c3)c2)c2ccccc2[n+]1-c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C52H39N5O/c1-3-15-37(16-4-1)43-22-14-23-44(38-17-5-2-6-18-38)52(43)56-36-55(48-25-9-10-26-49(48)56)40-19-13-20-41(33-40)58-42-27-28-46-45-21-7-8-24-47(45)57(50(46)35-42)51-34-39(29-30-53-51)54-31-11-12-32-54/h1-10,13-30,33-35H,11-12,31-32H2
• InChIKey: CEHOUJIFBLXKCP-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 39.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole (CID 166052925) is 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole is [c-]1n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(N6CCCC6)ccn5)c4c3)c2)c2ccccc2[n+]1-c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole?

The InChIKey is CEHOUJIFBLXKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N5O/c1-3-15-37(16-4-1)43-22-14-23-44(38-17-5-2-6-18-38)52(43)56-36-55(48-25-9-10-26-49(48)56)40-19-13-20-41(33-40)58-42-27-28-46-45-21-7-8-24-47(45)57(50(46)35-42)51-34-39(29-30-53-51)54-31-11-12-32-54/h1-10,13-30,33-35H,11-12,31-32H2.

What are the key properties of 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole?

2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole has a molecular weight of 749.92 g/mol, XLogP of 11.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pyrrolidin-1-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 166052925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).