9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

C55H40N4O — CID 168780350

About 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 168780350) has the molecular formula C55H40N4O and a molecular weight of 778.99 g/mol. Its IUPAC name is 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 168780350
• Molecular Formula: C55H40N4O
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.36
• IUPAC Name: 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c(Oc2ccc3c4ccccc4n(-c4cc(C([2H])([2H])[2H])c(-c5ccccc5)cn4)c3c2)cc(N2CN(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C55H40N4O/c1-38-33-54(56-36-49(38)41-21-9-4-10-22-41)59-50-28-12-11-25-47(50)48-32-31-44(35-53(48)59)60-43-24-15-23-42(34-43)57-37-58(52-30-14-13-29-51(52)57)55-45(39-17-5-2-6-18-39)26-16-27-46(55)40-19-7-3-8-20-40/h2-36H,37H2,1H3/i1D3,15D,23D,24D
• InChIKey: RWELMRLXJYECNM-MCUQRBBZSA-N
• XLogP: 14.53
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 168780350) is 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]c1c(Oc2ccc3c4ccccc4n(-c4cc(C([2H])([2H])[2H])c(-c5ccccc5)cn4)c3c2)cc(N2CN(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The InChIKey is RWELMRLXJYECNM-MCUQRBBZSA-N. The full InChI is InChI=1S/C55H40N4O/c1-38-33-54(56-36-49(38)41-21-9-4-10-22-41)59-50-28-12-11-25-47(50)48-32-31-44(35-53(48)59)60-43-24-15-23-42(34-43)57-37-58(52-30-14-13-29-51(52)57)55-45(39-17-5-2-6-18-39)26-16-27-46(55)40-19-7-3-8-20-40/h2-36H,37H2,1H3/i1D3,15D,23D,24D.

What are the key properties of 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 778.99 g/mol, XLogP of 14.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 168780350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).