2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole

C77H60N4O — CID 168780625

About 2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole

2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 168780625) has the molecular formula C77H60N4O and a molecular weight of 1060.37 g/mol. Its IUPAC name is 2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 168780625
• Molecular Formula: C77H60N4O
• Molecular Weight: 1060.37 g/mol
• Exact Mass: 1059.50
• IUPAC Name: 2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• SMILES: [2H]C([2H])([2H])c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)c(Oc4cccc(N5CN(c6c(-c7ccc(C(C)(C)C)cc7)cccc6-c6cccc(-c7ccccc7)c6)c6ccccc65)c4)cc32)ncc1-c1ccccc1
• InChI: InChI=1S/C77H60N4O/c1-52-44-75(78-50-69(52)56-28-15-8-16-29-56)81-70-43-40-59(54-24-11-6-12-25-54)46-67(70)68-48-66(55-26-13-7-14-27-55)74(49-73(68)81)82-63-33-20-32-62(47-63)79-51-80(72-37-18-17-36-71(72)79)76-64(57-38-41-61(42-39-57)77(2,3)4)34-21-35-65(76)60-31-19-30-58(45-60)53-22-9-5-10-23-53/h5-50H,51H2,1-4H3/i1D3
• InChIKey: CITCJHBYSLKGAY-FIBGUPNXSA-N
• XLogP: 20.83
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.37
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 168780625) is 2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole is [2H]C([2H])([2H])c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)c(Oc4cccc(N5CN(c6c(-c7ccc(C(C)(C)C)cc7)cccc6-c6cccc(-c7ccccc7)c6)c6ccccc65)c4)cc32)ncc1-c1ccccc1.

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

The InChIKey is CITCJHBYSLKGAY-FIBGUPNXSA-N. The full InChI is InChI=1S/C77H60N4O/c1-52-44-75(78-50-69(52)56-28-15-8-16-29-56)81-70-43-40-59(54-24-11-6-12-25-54)46-67(70)68-48-66(55-26-13-7-14-27-55)74(49-73(68)81)82-63-33-20-32-62(47-63)79-51-80(72-37-18-17-36-71(72)79)76-64(57-38-41-61(42-39-57)77(2,3)4)34-21-35-65(76)60-31-19-30-58(45-60)53-22-9-5-10-23-53/h5-50H,51H2,1-4H3/i1D3.

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

2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 1060.37 g/mol, XLogP of 20.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 168780625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).