2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole

C51H48N4O — CID 168784089

About 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole

2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 168784089) has the molecular formula C51H48N4O and a molecular weight of 732.97 g/mol. Its IUPAC name is 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• PubChem CID: 168784089
• Molecular Formula: C51H48N4O
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.38
• IUPAC Name: 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• SMILES: CC(C)(C)c1cccc(CN2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1
• InChI: InChI=1S/C51H48N4O/c1-50(2,3)38-17-12-14-35(28-38)33-53-34-54(47-21-11-10-20-46(47)53)40-18-13-19-41(31-40)56-42-23-24-43-44-29-37(36-15-8-7-9-16-36)22-25-45(44)55(48(43)32-42)49-30-39(26-27-52-49)51(4,5)6/h7-32H,33-34H2,1-6H3
• InChIKey: WCPXTKWIYFQRMW-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The IUPAC name of 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (CID 168784089) is 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

What is the SMILES notation for 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The canonical SMILES for 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is CC(C)(C)c1cccc(CN2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1.

What is the InChIKey of 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The InChIKey is WCPXTKWIYFQRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N4O/c1-50(2,3)38-17-12-14-35(28-38)33-53-34-54(47-21-11-10-20-46(47)53)40-18-13-19-41(31-40)56-42-23-24-43-44-29-37(36-15-8-7-9-16-36)22-25-45(44)55(48(43)32-42)49-30-39(26-27-52-49)51(4,5)6/h7-32H,33-34H2,1-6H3.

What are the key properties of 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole has a molecular weight of 732.97 g/mol, XLogP of 13.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(3-tert-butylphenyl)methyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 168784089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).