2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole

C58H60N4O — CID 162696398

About 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole

2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole (PubChem CID 162696398) has the molecular formula C58H60N4O and a molecular weight of 833.17 g/mol. Its IUPAC name is 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole
• PubChem CID: 162696398
• Molecular Formula: C58H60N4O
• Molecular Weight: 833.17 g/mol
• Exact Mass: 832.50
• IUPAC Name: 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole
• SMILES: [2H]C1([2H])CCCC([2H])([2H])C1(c1ccccc1)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc(N5CN(C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C58H60N4O/c1-38(2)41-32-50(39(3)4)57(51(33-41)40(5)6)42-30-45(61-37-60(7)53-22-14-15-23-54(53)61)35-47(31-42)63-46-24-25-49-48-20-12-13-21-52(48)62(55(49)36-46)56-34-44(26-29-59-56)58(27-16-9-17-28-58)43-18-10-8-11-19-43/h8,10-15,18-26,29-36,38-40H,9,16-17,27-28,37H2,1-7H3/i27D2,28D2
• InChIKey: JUTKHTHTEXKNMX-VVQNJOSMSA-N
• XLogP: 15.80
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.17
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole (CID 162696398) is 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole is [2H]C1([2H])CCCC([2H])([2H])C1(c1ccccc1)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc(N5CN(C)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole?

The InChIKey is JUTKHTHTEXKNMX-VVQNJOSMSA-N. The full InChI is InChI=1S/C58H60N4O/c1-38(2)41-32-50(39(3)4)57(51(33-41)40(5)6)42-30-45(61-37-60(7)53-22-14-15-23-54(53)61)35-47(31-42)63-46-24-25-49-48-20-12-13-21-52(48)62(55(49)36-46)56-34-44(26-29-59-56)58(27-16-9-17-28-58)43-18-10-8-11-19-43/h8,10-15,18-26,29-36,38-40H,9,16-17,27-28,37H2,1-7H3/i27D2,28D2.

What are the key properties of 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole?

2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole has a molecular weight of 833.17 g/mol, XLogP of 15.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-(2,2,6,6-tetradeuterio-1-phenylcyclohexyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 162696398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).