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

C65H58N4O — CID 171609635

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 171609635) has the molecular formula C65H58N4O and a molecular weight of 911.21 g/mol. Its IUPAC name is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 171609635
• Molecular Formula: C65H58N4O
• Molecular Weight: 911.21 g/mol
• Exact Mass: 910.46
• IUPAC Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc(-c7ccccc7)cc65)c4)cc32)c1
• InChI: InChI=1S/C65H58N4O/c1-43(2)46-33-34-66-62(38-46)69-58-28-16-15-25-56(58)57-31-30-53(41-60(57)69)70-52-24-17-23-51(40-52)67-42-68(59-32-29-47(37-61(59)67)44-19-11-9-12-20-44)63-54(45-21-13-10-14-22-45)26-18-27-55(63)48-35-49(64(3,4)5)39-50(36-48)65(6,7)8/h9-41,43H,1-8H3
• InChIKey: DMZLGZHJKZBFPH-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.21
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 171609635) is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc(-c7ccccc7)cc65)c4)cc32)c1.

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

The InChIKey is DMZLGZHJKZBFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58N4O/c1-43(2)46-33-34-66-62(38-46)69-58-28-16-15-25-56(58)57-31-30-53(41-60(57)69)70-52-24-17-23-51(40-52)67-42-68(59-32-29-47(37-61(59)67)44-19-11-9-12-20-44)63-54(45-21-13-10-14-22-45)26-18-27-55(63)48-35-49(64(3,4)5)39-50(36-48)65(6,7)8/h9-41,43H,1-8H3.

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 911.21 g/mol, XLogP of 16.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 171609635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).