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

C64H58N4O — CID 163448803

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

9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 163448803) has the molecular formula C64H58N4O and a molecular weight of 899.20 g/mol. Its IUPAC name is 9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 163448803
• Molecular Formula: C64H58N4O
• Molecular Weight: 899.20 g/mol
• Exact Mass: 898.46
• IUPAC Name: 9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: Cc1cc(C)cc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(-c7ccc(C(C)(C)C)cc7C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccccc4-c4ccccc4)ccc32)c1
• InChI: InChI=1S/C64H58N4O/c1-42-33-43(2)35-49(34-42)67-41-66(61-36-45(25-30-59(61)67)53-22-13-12-21-52(53)44-17-10-9-11-18-44)48-19-16-20-50(39-48)69-51-27-29-56-55-23-14-15-24-58(55)68(60(56)40-51)62-37-46(31-32-65-62)54-28-26-47(63(3,4)5)38-57(54)64(6,7)8/h9-40H,41H2,1-8H3
• InChIKey: SUDKRQATZHFREC-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.20
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 163448803) is 9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is Cc1cc(C)cc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(-c7ccc(C(C)(C)C)cc7C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccccc4-c4ccccc4)ccc32)c1.

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

The InChIKey is SUDKRQATZHFREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N4O/c1-42-33-43(2)35-49(34-42)67-41-66(61-36-45(25-30-59(61)67)53-22-13-12-21-52(53)44-17-10-9-11-18-44)48-19-16-20-50(39-48)69-51-27-29-56-55-23-14-15-24-58(55)68(60(56)40-51)62-37-46(31-32-65-62)54-28-26-47(63(3,4)5)38-57(54)64(6,7)8/h9-40H,41H2,1-8H3.

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

9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 899.20 g/mol, XLogP of 17.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-2-[3-[3-(3,5-dimethylphenyl)-6-(2-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 163448803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).