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

C75H78N4O — CID 177133192

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

7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 177133192) has the molecular formula C75H78N4O and a molecular weight of 1063.55 g/mol. Its IUPAC name is 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 177133192
• Molecular Formula: C75H78N4O
• Molecular Weight: 1063.55 g/mol
• Exact Mass: 1062.69
• IUPAC Name: 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C([2H])([2H])[2H])c(-c7cccc8c7C(C)(C)CCC8(C)C)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C75H78N4O/c1-48-38-68(76-46-62(48)59-29-23-30-63-69(59)75(13,14)37-36-74(63,11)12)79-64-31-19-18-28-57(64)58-35-34-56(45-67(58)79)80-55-27-22-26-54(44-55)77-47-78(66-33-21-20-32-65(66)77)70-60(49-24-16-15-17-25-49)42-53(73(8,9)10)43-61(70)50-39-51(71(2,3)4)41-52(40-50)72(5,6)7/h15-35,38-46H,36-37,47H2,1-14H3/i1D3,15D,16D,17D,18D,19D,24D,25D,28D,31D
• InChIKey: WQRSBLYLFKELEJ-KVRHGHKBSA-N
• XLogP: 20.77
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.55
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 177133192) is 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C([2H])([2H])[2H])c(-c7cccc8c7C(C)(C)CCC8(C)C)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is WQRSBLYLFKELEJ-KVRHGHKBSA-N. The full InChI is InChI=1S/C75H78N4O/c1-48-38-68(76-46-62(48)59-29-23-30-63-69(59)75(13,14)37-36-74(63,11)12)79-64-31-19-18-28-57(64)58-35-34-56(45-67(58)79)80-55-27-22-26-54(44-55)77-47-78(66-33-21-20-32-65(66)77)70-60(49-24-16-15-17-25-49)42-53(73(8,9)10)43-61(70)50-39-51(71(2,3)4)41-52(40-50)72(5,6)7/h15-35,38-46H,36-37,47H2,1-14H3/i1D3,15D,16D,17D,18D,19D,24D,25D,28D,31D.

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

7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 1063.55 g/mol, XLogP of 20.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 177133192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).