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

C75H78N4O — CID 177133229

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

1,2,3,4-tetradeuterio-7-[5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2-(trideuteriomethyl)phenoxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]carbazole (PubChem CID 177133229) has the molecular formula C75H78N4O and a molecular weight of 1065.56 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-7-[5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2-(trideuteriomethyl)phenoxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-7-[5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2-(trideuteriomethyl)phenoxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 177133229
• Molecular Formula: C75H78N4O
• Molecular Weight: 1065.56 g/mol
• Exact Mass: 1064.71
• IUPAC Name: 1,2,3,4-tetradeuterio-7-[5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2-(trideuteriomethyl)phenoxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3ccc(C([2H])([2H])[2H])c(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C([2H])([2H])C(C)C)c(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C75H78N4O/c1-48(2)38-52-42-70(76-46-62(52)51-31-35-63-64(41-51)75(12,13)37-36-74(63,10)11)79-65-27-18-17-24-60(65)61-34-33-57(45-68(61)79)80-69-44-56(32-30-49(69)3)77-47-78(67-29-20-19-28-66(67)77)71-58(50-22-15-14-16-23-50)25-21-26-59(71)53-39-54(72(4,5)6)43-55(40-53)73(7,8)9/h14-35,39-46,48H,36-38,47H2,1-13H3/i3D3,14D,15D,16D,17D,18D,22D,23D,24D,27D,38D2
• InChIKey: VVWHHFQQYUZSJN-XSNPCIGVSA-N
• XLogP: 20.67
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.56
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4-tetradeuterio-7-[5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2-(trideuteriomethyl)phenoxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]carbazole (CID 177133229) is 1,2,3,4-tetradeuterio-7-[5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2-(trideuteriomethyl)phenoxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-7-[5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2-(trideuteriomethyl)phenoxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3ccc(C([2H])([2H])[2H])c(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C([2H])([2H])C(C)C)c(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is VVWHHFQQYUZSJN-XSNPCIGVSA-N. The full InChI is InChI=1S/C75H78N4O/c1-48(2)38-52-42-70(76-46-62(52)51-31-35-63-64(41-51)75(12,13)37-36-74(63,10)11)79-65-27-18-17-24-60(65)61-34-33-57(45-68(61)79)80-69-44-56(32-30-49(69)3)77-47-78(67-29-20-19-28-66(67)77)71-58(50-22-15-14-16-23-50)25-21-26-59(71)53-39-54(72(4,5)6)43-55(40-53)73(7,8)9/h14-35,39-46,48H,36-38,47H2,1-13H3/i3D3,14D,15D,16D,17D,18D,22D,23D,24D,27D,38D2.

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

1,2,3,4-tetradeuterio-7-[5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2-(trideuteriomethyl)phenoxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]carbazole has a molecular weight of 1065.56 g/mol, XLogP of 20.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-7-[5-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2-(trideuteriomethyl)phenoxy]-9-[4-(1,1-dideuterio-2-methylpropyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 177133229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).