2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole

C64H68N4O — CID 162696230

About 2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole

2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole (PubChem CID 162696230) has the molecular formula C64H68N4O and a molecular weight of 909.27 g/mol. Its IUPAC name is 2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
• PubChem CID: 162696230
• Molecular Formula: C64H68N4O
• Molecular Weight: 909.27 g/mol
• Exact Mass: 908.54
• IUPAC Name: 2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
• SMILES: CCc1cc(C(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7cc(C)c(C)c(C)c7)C7CC8CC(C7)CC6C8)ccn5)c4c3)cc(N3CN(C)c4ccccc43)c2)c(C(C)C)c1
• InChI: InChI=1S/C64H68N4O/c1-10-43-30-56(38(2)3)63(57(31-43)39(4)5)46-32-51(67-37-66(9)59-17-13-14-18-60(59)67)35-53(33-46)69-52-19-20-55-54-15-11-12-16-58(54)68(61(55)36-52)62-34-47(21-22-65-62)64(48-23-40(6)42(8)41(7)24-48)49-26-44-25-45(28-49)29-50(64)27-44/h11-24,30-36,38-39,44-45,49-50H,10,25-29,37H2,1-9H3
• InChIKey: VESIFYSCDBSIBH-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.27
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole (CID 162696230) is 2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole is CCc1cc(C(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7cc(C)c(C)c(C)c7)C7CC8CC(C7)CC6C8)ccn5)c4c3)cc(N3CN(C)c4ccccc43)c2)c(C(C)C)c1.

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

The InChIKey is VESIFYSCDBSIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68N4O/c1-10-43-30-56(38(2)3)63(57(31-43)39(4)5)46-32-51(67-37-66(9)59-17-13-14-18-60(59)67)35-53(33-46)69-52-19-20-55-54-15-11-12-16-58(54)68(61(55)36-52)62-34-47(21-22-65-62)64(48-23-40(6)42(8)41(7)24-48)49-26-44-25-45(28-49)29-50(64)27-44/h11-24,30-36,38-39,44-45,49-50H,10,25-29,37H2,1-9H3.

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

2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole has a molecular weight of 909.27 g/mol, XLogP of 16.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole is sourced from PubChem (CID 162696230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).