2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole

C55H40N4O — CID 158273463

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole (PubChem CID 158273463) has the molecular formula C55H40N4O and a molecular weight of 787.04 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole
• PubChem CID: 158273463
• Molecular Formula: C55H40N4O
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.41
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6cc(-c7c([2H])c([2H])c(C)c([2H])c7[2H])ccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C55H40N4O/c1-38-25-27-39(28-26-38)42-29-32-50-49(34-42)48-31-30-45(36-53(48)59(50)54-24-10-11-33-56-54)60-44-19-12-18-43(35-44)57-37-58(52-23-9-8-22-51(52)57)55-46(40-14-4-2-5-15-40)20-13-21-47(55)41-16-6-3-7-17-41/h2-36H,37H2,1H3/i2D,3D,4D,5D,6D,7D,14D,15D,16D,17D,25D,26D,27D,28D
• InChIKey: BGBHUACLRDSSAA-GZOITUNPSA-N
• XLogP: 14.53
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole (CID 158273463) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6cc(-c7c([2H])c([2H])c(C)c([2H])c7[2H])ccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole?

The InChIKey is BGBHUACLRDSSAA-GZOITUNPSA-N. The full InChI is InChI=1S/C55H40N4O/c1-38-25-27-39(28-26-38)42-29-32-50-49(34-42)48-31-30-45(36-53(48)59(50)54-24-10-11-33-56-54)60-44-19-12-18-43(35-44)57-37-58(52-23-9-8-22-51(52)57)55-46(40-14-4-2-5-15-40)20-13-21-47(55)41-16-6-3-7-17-41/h2-36H,37H2,1H3/i2D,3D,4D,5D,6D,7D,14D,15D,16D,17D,25D,26D,27D,28D.

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole has a molecular weight of 787.04 g/mol, XLogP of 14.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole is sourced from PubChem (CID 158273463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).