2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C54H54N4O — CID 155651286

About 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155651286) has the molecular formula C54H54N4O and a molecular weight of 775.05 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 155651286
• Molecular Formula: C54H54N4O
• Molecular Weight: 775.05 g/mol
• Exact Mass: 774.43
• IUPAC Name: 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3ccc(-c4ccccc4)c(C(C)(C)C)c3)c3ccccc32)c1
• InChI: InChI=1S/C54H54N4O/c1-52(2,3)37-27-28-55-51(31-37)58-47-20-14-13-19-44(47)45-26-24-41(34-50(45)58)59-42-30-38(53(4,5)6)29-40(32-42)57-35-56(48-21-15-16-22-49(48)57)39-23-25-43(36-17-11-10-12-18-36)46(33-39)54(7,8)9/h10-34H,35H2,1-9H3
• InChIKey: WXCBWTOZDIHJBA-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.05
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155651286) is 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3ccc(-c4ccccc4)c(C(C)(C)C)c3)c3ccccc32)c1.

What is the InChIKey of 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is WXCBWTOZDIHJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4O/c1-52(2,3)37-27-28-55-51(31-37)58-47-20-14-13-19-44(47)45-26-24-41(34-50(45)58)59-42-30-38(53(4,5)6)29-40(32-42)57-35-56(48-21-15-16-22-49(48)57)39-23-25-43(36-17-11-10-12-18-36)46(33-39)54(7,8)9/h10-34H,35H2,1-9H3.

What are the key properties of 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 775.05 g/mol, XLogP of 14.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[3-(3-tert-butyl-4-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155651286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).