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

C45H42N4O — CID 163609872

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

2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole (PubChem CID 163609872) has the molecular formula C45H42N4O and a molecular weight of 654.86 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole
• PubChem CID: 163609872
• Molecular Formula: C45H42N4O
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.34
• IUPAC Name: 2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6cnc7ccccc76)c5)cc43)c2)c(C(C)C)c1
• InChI: InChI=1S/C45H42N4O/c1-28(2)32-22-38(29(3)4)45(39(23-32)30(5)6)31-20-21-46-44(24-31)49-41-16-9-7-14-36(41)37-19-18-35(26-43(37)49)50-34-13-11-12-33(25-34)48-27-47-40-15-8-10-17-42(40)48/h7-30H,1-6H3
• InChIKey: IRZAXUGZKKECFL-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole (CID 163609872) is 2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole is CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6cnc7ccccc76)c5)cc43)c2)c(C(C)C)c1.

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

The InChIKey is IRZAXUGZKKECFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N4O/c1-28(2)32-22-38(29(3)4)45(39(23-32)30(5)6)31-20-21-46-44(24-31)49-41-16-9-7-14-36(41)37-19-18-35(26-43(37)49)50-34-13-11-12-33(25-34)48-27-47-40-15-8-10-17-42(40)48/h7-30H,1-6H3.

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

2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole has a molecular weight of 654.86 g/mol, XLogP of 12.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzimidazol-1-yl)phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole is sourced from PubChem (CID 163609872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).