4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C71H61N5O — CID 171610608

About 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 171610608) has the molecular formula C71H61N5O and a molecular weight of 1000.30 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 171610608
• Molecular Formula: C71H61N5O
• Molecular Weight: 1000.30 g/mol
• Exact Mass: 999.49
• IUPAC Name: 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: CC(C)c1ccnc(-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C71H61N5O/c1-46(2)48-36-37-72-67(40-48)76-62-33-17-14-28-59(62)68-65(75-60-31-15-12-26-57(60)58-27-13-16-32-61(58)75)43-54(44-66(68)76)77-53-25-20-24-52(42-53)73-45-74(64-35-19-18-34-63(64)73)69-55(47-22-10-9-11-23-47)29-21-30-56(69)49-38-50(70(3,4)5)41-51(39-49)71(6,7)8/h9-44,46H,1-8H3
• InChIKey: JNAMWPPKUQRKTG-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.30
LogP ≤ 5	18.14
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 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 171610608) is 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

What is the SMILES notation for 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The canonical SMILES for 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CC(C)c1ccnc(-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)cc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The InChIKey is JNAMWPPKUQRKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H61N5O/c1-46(2)48-36-37-72-67(40-48)76-62-33-17-14-28-59(62)68-65(75-60-31-15-12-26-57(60)58-27-13-16-32-61(58)75)43-54(44-66(68)76)77-53-25-20-24-52(42-53)73-45-74(64-35-19-18-34-63(64)73)69-55(47-22-10-9-11-23-47)29-21-30-56(69)49-38-50(70(3,4)5)41-51(39-49)71(6,7)8/h9-44,46H,1-8H3.

What are the key properties of 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 1000.30 g/mol, XLogP of 18.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 171610608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).