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

C51H48N4O — CID 171721538

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

9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 171721538) has the molecular formula C51H48N4O and a molecular weight of 739.01 g/mol. Its IUPAC name is 9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 171721538
• Molecular Formula: C51H48N4O
• Molecular Weight: 739.01 g/mol
• Exact Mass: 738.42
• IUPAC Name: 9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c(Oc2ccc3c4ccccc4n(-c4cc(-c5ccccc5)c(C([2H])([2H])[2H])cn4)c3c2)cc(N2CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C51H48N4O/c1-34-32-52-49(31-44(34)35-16-9-8-10-17-35)55-45-21-12-11-20-42(45)43-25-24-41(30-48(43)55)56-40-19-15-18-38(29-40)53-33-54(47-23-14-13-22-46(47)53)39-27-36(50(2,3)4)26-37(28-39)51(5,6)7/h8-32H,33H2,1-7H3/i1D3,15D,18D,19D
• InChIKey: QEWHSUBZILFDMU-FNNYABAFSA-N
• XLogP: 13.79
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.01
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 171721538) is 9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]c1c(Oc2ccc3c4ccccc4n(-c4cc(-c5ccccc5)c(C([2H])([2H])[2H])cn4)c3c2)cc(N2CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is QEWHSUBZILFDMU-FNNYABAFSA-N. The full InChI is InChI=1S/C51H48N4O/c1-34-32-52-49(31-44(34)35-16-9-8-10-17-35)55-45-21-12-11-20-42(45)43-25-24-41(30-48(43)55)56-40-19-15-18-38(29-40)53-33-54(47-23-14-13-22-46(47)53)39-27-36(50(2,3)4)26-37(28-39)51(5,6)7/h8-32H,33H2,1-7H3/i1D3,15D,18D,19D.

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

9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 739.01 g/mol, XLogP of 13.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171721538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).