2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole

C89H96N4O — CID 177133284

About 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole

2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole (PubChem CID 177133284) has the molecular formula C89H96N4O and a molecular weight of 1240.79 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]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole
• PubChem CID: 177133284
• Molecular Formula: C89H96N4O
• Molecular Weight: 1240.79 g/mol
• Exact Mass: 1239.78
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole
• SMILES: [2H]C([2H])([2H])c1cc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7cccc(C(C)(C)C)c7)cc(C(C)(C)C)cc6-c6ccccc6C(C)(C)C)c6ccccc65)c4)ccc3c3c(-c4ccccc4)cccc32)ncc1-c1c2c(cc3c1C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C89H96N4O/c1-56-47-77(90-54-69(56)79-80-71(86(11,12)43-45-88(80,15)16)53-72-81(79)89(17,18)46-44-87(72,13)14)93-75-40-28-36-64(57-29-20-19-21-30-57)78(75)66-42-41-63(52-76(66)93)94-62-34-27-33-61(51-62)91-55-92(74-39-25-24-38-73(74)91)82-67(58-31-26-32-59(48-58)83(2,3)4)49-60(84(5,6)7)50-68(82)65-35-22-23-37-70(65)85(8,9)10/h19-42,47-54H,43-46,55H2,1-18H3/i1D3
• InChIKey: SHZIYNNQEGIMRH-FIBGUPNXSA-N
• XLogP: 24.79
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1240.79
LogP ≤ 5	24.79
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]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole (CID 177133284) is 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole.

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]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole?

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole is [2H]C([2H])([2H])c1cc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7cccc(C(C)(C)C)c7)cc(C(C)(C)C)cc6-c6ccccc6C(C)(C)C)c6ccccc65)c4)ccc3c3c(-c4ccccc4)cccc32)ncc1-c1c2c(cc3c1C(C)(C)CCC3(C)C)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]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole?

The InChIKey is SHZIYNNQEGIMRH-FIBGUPNXSA-N. The full InChI is InChI=1S/C89H96N4O/c1-56-47-77(90-54-69(56)79-80-71(86(11,12)43-45-88(80,15)16)53-72-81(79)89(17,18)46-44-87(72,13)14)93-75-40-28-36-64(57-29-20-19-21-30-57)78(75)66-42-41-63(52-76(66)93)94-62-34-27-33-61(51-62)91-55-92(74-39-25-24-38-73(74)91)82-67(58-31-26-32-59(48-58)83(2,3)4)49-60(84(5,6)7)50-68(82)65-35-22-23-37-70(65)85(8,9)10/h19-42,47-54H,43-46,55H2,1-18H3/i1D3.

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]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole?

2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole has a molecular weight of 1240.79 g/mol, XLogP of 24.79, 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]-9-[5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-phenylcarbazole is sourced from PubChem (CID 177133284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).