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

C57H52N4O — CID 171721531

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

2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171721531) has the molecular formula C57H52N4O and a molecular weight of 817.12 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 171721531
• Molecular Formula: C57H52N4O
• Molecular Weight: 817.12 g/mol
• Exact Mass: 816.46
• IUPAC Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(-c6ccccc6)c(C([2H])([2H])[2H])cn5)c4c3)cc(N3CN(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C57H52N4O/c1-38-36-58-55(35-50(38)40-20-12-9-13-21-40)61-51-23-15-14-22-48(51)49-27-26-46(34-54(49)61)62-47-29-41(39-18-10-8-11-19-39)28-44(33-47)59-37-60(53-25-17-16-24-52(53)59)45-31-42(56(2,3)4)30-43(32-45)57(5,6)7/h8-36H,37H2,1-7H3/i1D3,8D,10D,11D,18D,19D
• InChIKey: PHDBOKSWBOIUPK-OZMVASJHSA-N
• XLogP: 15.46
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.12
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171721531) is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(-c6ccccc6)c(C([2H])([2H])[2H])cn5)c4c3)cc(N3CN(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc43)c2)c([2H])c1[2H].

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

The InChIKey is PHDBOKSWBOIUPK-OZMVASJHSA-N. The full InChI is InChI=1S/C57H52N4O/c1-38-36-58-55(35-50(38)40-20-12-9-13-21-40)61-51-23-15-14-22-48(51)49-27-26-46(34-54(49)61)62-47-29-41(39-18-10-8-11-19-39)28-44(33-47)59-37-60(53-25-17-16-24-52(53)59)45-31-42(56(2,3)4)30-43(32-45)57(5,6)7/h8-36H,37H2,1-7H3/i1D3,8D,10D,11D,18D,19D.

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

2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 817.12 g/mol, XLogP of 15.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-9-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171721531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).