1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole

C77H72N4O+2 — CID 177133179

About 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole

1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 177133179) has the molecular formula C77H72N4O+2 and a molecular weight of 1080.52 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 177133179
• Molecular Formula: C77H72N4O+2
• Molecular Weight: 1080.52 g/mol
• Exact Mass: 1079.64
• IUPAC Name: 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2[N+]2=C=[N+](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)c1[2H]
• InChI: InChI=1S/C77H72N4O/c1-50-41-71(78-48-65(50)64-32-22-33-66-72(64)77(10,11)40-39-76(66,8)9)81-67-34-16-15-29-62(67)63-38-37-59(47-70(63)81)82-58-28-20-27-57(46-58)79-49-80(69-36-18-17-35-68(69)79)73-60(53-26-19-25-52(42-53)51-23-13-12-14-24-51)30-21-31-61(73)54-43-55(74(2,3)4)45-56(44-54)75(5,6)7/h12-38,41-48H,39-40H2,1-11H3/q+2/i1D3,15D,16D,19D,25D,26D,29D,34D,42D
• InChIKey: GBXNATXSKCAJHQ-GMHXRVTRSA-N
• XLogP: 20.75
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.52
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 177133179) is 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c(-c2ccccc2)c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2[N+]2=C=[N+](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)c1[2H].

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

The InChIKey is GBXNATXSKCAJHQ-GMHXRVTRSA-N. The full InChI is InChI=1S/C77H72N4O/c1-50-41-71(78-48-65(50)64-32-22-33-66-72(64)77(10,11)40-39-76(66,8)9)81-67-34-16-15-29-62(67)63-38-37-59(47-70(63)81)82-58-28-20-27-57(46-58)79-49-80(69-36-18-17-35-68(69)79)73-60(53-26-19-25-52(42-53)51-23-13-12-14-24-51)30-21-31-61(73)54-43-55(74(2,3)4)45-56(44-54)75(5,6)7/h12-38,41-48H,39-40H2,1-11H3/q+2/i1D3,15D,16D,19D,25D,26D,29D,34D,42D.

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

1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 1080.52 g/mol, XLogP of 20.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,6-tetradeuterio-5-phenylphenyl)phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 177133179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).