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

C66H62N4O — CID 168780475

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[3,6-dideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]-2-pyridinyl]carbazole (PubChem CID 168780475) has the molecular formula C66H62N4O and a molecular weight of 946.36 g/mol. Its IUPAC name is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[3,6-dideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[3,6-dideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]-2-pyridinyl]carbazole
• PubChem CID: 168780475
• Molecular Formula: C66H62N4O
• Molecular Weight: 946.36 g/mol
• Exact Mass: 945.61
• IUPAC Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[3,6-dideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]-2-pyridinyl]carbazole
• SMILES: [2H]c1nc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c4)cc32)c([2H])c(CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C66H62N4O/c1-44(2)35-47-38-63(67-42-58(47)46-23-13-10-14-24-46)70-59-30-16-15-27-56(59)57-34-33-53(41-62(57)70)71-52-26-19-25-51(40-52)68-43-69(61-32-18-17-31-60(61)68)64-54(45-21-11-9-12-22-45)28-20-29-55(64)48-36-49(65(3,4)5)39-50(37-48)66(6,7)8/h9-34,36-42,44H,35,43H2,1-8H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,21D,22D,23D,24D,38D,42D,44D
• InChIKey: WPYMPMXNTXWULL-UOBBLKDPSA-N
• XLogP: 18.01
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.36
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[3,6-dideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]-2-pyridinyl]carbazole (CID 168780475) is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[3,6-dideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[3,6-dideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]-2-pyridinyl]carbazole is [2H]c1nc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c4)cc32)c([2H])c(CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H].

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

The InChIKey is WPYMPMXNTXWULL-UOBBLKDPSA-N. The full InChI is InChI=1S/C66H62N4O/c1-44(2)35-47-38-63(67-42-58(47)46-23-13-10-14-24-46)70-59-30-16-15-27-56(59)57-34-33-53(41-62(57)70)71-52-26-19-25-51(40-52)68-43-69(61-32-18-17-31-60(61)68)64-54(45-21-11-9-12-22-45)28-20-29-55(64)48-36-49(65(3,4)5)39-50(37-48)66(6,7)8/h9-34,36-42,44H,35,43H2,1-8H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,21D,22D,23D,24D,38D,42D,44D.

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

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[3,6-dideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]-2-pyridinyl]carbazole has a molecular weight of 946.36 g/mol, XLogP of 18.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[3,6-dideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]-2-pyridinyl]carbazole is sourced from PubChem (CID 168780475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).