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

C76H74N4O — CID 177083076

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

9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 177083076) has the molecular formula C76H74N4O and a molecular weight of 1059.46 g/mol. Its IUPAC name is 9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 177083076
• Molecular Formula: C76H74N4O
• Molecular Weight: 1059.46 g/mol
• Exact Mass: 1058.59
• IUPAC Name: 9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: CC(C)(C)c1ccc(-c2ccc(-c3cccc(-c4cccc(C(C)(C)C)c4)c3N3CN(c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)c(-c8cccc(C(C)(C)C)c8)cn7)c6c5)c4)c4ccccc43)cc2)cc1
• InChI: InChI=1S/C76H74N4O/c1-73(2,3)55-39-37-51(38-40-55)50-33-35-52(36-34-50)61-28-20-29-62(53-21-17-23-56(43-53)74(4,5)6)72(61)79-49-78(68-31-15-16-32-69(68)79)58-25-19-26-59(45-58)81-60-41-42-64-63-27-13-14-30-67(63)80(70(64)46-60)71-47-66(76(10,11)12)65(48-77-71)54-22-18-24-57(44-54)75(7,8)9/h13-48H,49H2,1-12H3
• InChIKey: XWCYUWSUSFLGID-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.46
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 177083076) is 9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is CC(C)(C)c1ccc(-c2ccc(-c3cccc(-c4cccc(C(C)(C)C)c4)c3N3CN(c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)c(-c8cccc(C(C)(C)C)c8)cn7)c6c5)c4)c4ccccc43)cc2)cc1.

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

The InChIKey is XWCYUWSUSFLGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H74N4O/c1-73(2,3)55-39-37-51(38-40-55)50-33-35-52(36-34-50)61-28-20-29-62(53-21-17-23-56(43-53)74(4,5)6)72(61)79-49-78(68-31-15-16-32-69(68)79)58-25-19-26-59(45-58)81-60-41-42-64-63-27-13-14-30-67(63)80(70(64)46-60)71-47-66(76(10,11)12)65(48-77-71)54-22-18-24-57(44-54)75(7,8)9/h13-48H,49H2,1-12H3.

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

9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 1059.46 g/mol, XLogP of 21.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-tert-butyl-5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 177083076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).