2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole

C81H82N4O — CID 177133303

About 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole

2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole (PubChem CID 177133303) has the molecular formula C81H82N4O and a molecular weight of 1133.61 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole
• PubChem CID: 177133303
• Molecular Formula: C81H82N4O
• Molecular Weight: 1133.61 g/mol
• Exact Mass: 1132.69
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c(-c2cnc(-n3c4cc(Oc5cccc(N6CN(c7c(-c8cccc(C(C)(C)C)c8)cc(C(C)(C)C)cc7-c7ccccc7C(C)(C)C)c7ccccc76)c5)ccc4c4c(-c5ccccc5)cccc43)cc2C([2H])([2H])[2H])c2c(c1[2H])C(C)(C)CCC2(C)C
• InChI: InChI=1S/C81H82N4O/c1-52-44-73(82-50-66(52)62-34-24-36-68-75(62)81(13,14)43-42-80(68,11)12)85-71-39-25-33-60(53-26-16-15-17-27-53)74(71)63-41-40-59(49-72(63)85)86-58-31-23-30-57(48-58)83-51-84(70-38-21-20-37-69(70)83)76-64(54-28-22-29-55(45-54)77(2,3)4)46-56(78(5,6)7)47-65(76)61-32-18-19-35-67(61)79(8,9)10/h15-41,44-50H,42-43,51H2,1-14H3/i1D3,24D,34D,36D
• InChIKey: LGBQZIMXEVYECL-DLJJEMCMSA-N
• XLogP: 22.44
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.61
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole (CID 177133303) is 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole is [2H]c1c([2H])c(-c2cnc(-n3c4cc(Oc5cccc(N6CN(c7c(-c8cccc(C(C)(C)C)c8)cc(C(C)(C)C)cc7-c7ccccc7C(C)(C)C)c7ccccc76)c5)ccc4c4c(-c5ccccc5)cccc43)cc2C([2H])([2H])[2H])c2c(c1[2H])C(C)(C)CCC2(C)C.

What is the InChIKey of 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole?

The InChIKey is LGBQZIMXEVYECL-DLJJEMCMSA-N. The full InChI is InChI=1S/C81H82N4O/c1-52-44-73(82-50-66(52)62-34-24-36-68-75(62)81(13,14)43-42-80(68,11)12)85-71-39-25-33-60(53-26-16-15-17-27-53)74(71)63-41-40-59(49-72(63)85)86-58-31-23-30-57(48-58)83-51-84(70-38-21-20-37-69(70)83)76-64(54-28-22-29-55(45-54)77(2,3)4)46-56(78(5,6)7)47-65(76)61-32-18-19-35-67(61)79(8,9)10/h15-41,44-50H,42-43,51H2,1-14H3/i1D3,24D,34D,36D.

What are the key properties of 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole?

2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole has a molecular weight of 1133.61 g/mol, XLogP of 22.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-phenyl-9-[4-(trideuteriomethyl)-5-(2,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 177133303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).