7-[3-[3-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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

C75H76N4O+2 — CID 177133186

About 7-[3-[3-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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 177133186) has the molecular formula C75H76N4O+2 and a molecular weight of 1060.53 g/mol. Its IUPAC name is 7-[3-[3-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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: 177133186
• Molecular Formula: C75H76N4O+2
• Molecular Weight: 1060.53 g/mol
• Exact Mass: 1059.67
• IUPAC Name: 7-[3-[3-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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(C(C)(C)C)c([2H])c([2H])c1-c1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1[N+]1=C=[N+](c2cccc(Oc3ccc4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5cc(C([2H])([2H])[2H])c(-c6cccc7c6C(C)(C)CCC7(C)C)cn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C75H76N4O/c1-48-40-68(76-46-62(48)61-27-21-28-63-69(61)75(13,14)39-38-74(63,11)12)79-64-29-16-15-24-59(64)60-37-36-56(45-67(60)79)80-55-23-19-22-54(44-55)77-47-78(66-31-18-17-30-65(66)77)70-57(49-32-34-51(35-33-49)71(2,3)4)25-20-26-58(70)50-41-52(72(5,6)7)43-53(42-50)73(8,9)10/h15-37,40-46H,38-39H2,1-14H3/q+2/i1D3,15D,16D,24D,29D,32D,33D,34D,35D
• InChIKey: PTWYLUAJAMDGAL-ZJFYQDOSSA-N
• XLogP: 20.38
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.53
LogP ≤ 5	20.38
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 7-[3-[3-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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 177133186) is 7-[3-[3-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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(C(C)(C)C)c([2H])c([2H])c1-c1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1[N+]1=C=[N+](c2cccc(Oc3ccc4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5cc(C([2H])([2H])[2H])c(-c6cccc7c6C(C)(C)CCC7(C)C)cn5)c4c3)c2)c2ccccc21.

What is the InChIKey of 7-[3-[3-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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 PTWYLUAJAMDGAL-ZJFYQDOSSA-N. The full InChI is InChI=1S/C75H76N4O/c1-48-40-68(76-46-62(48)61-27-21-28-63-69(61)75(13,14)39-38-74(63,11)12)79-64-29-16-15-24-59(64)60-37-36-56(45-67(60)79)80-55-23-19-22-54(44-55)77-47-78(66-31-18-17-30-65(66)77)70-57(49-32-34-51(35-33-49)71(2,3)4)25-20-26-58(70)50-41-52(72(5,6)7)43-53(42-50)73(8,9)10/h15-37,40-46H,38-39H2,1-14H3/q+2/i1D3,15D,16D,24D,29D,32D,33D,34D,35D.

What are the key properties of 7-[3-[3-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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 1060.53 g/mol, XLogP of 20.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-(3,5-ditert-butylphenyl)phenyl]benzimidazole-1,3-diium-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 177133186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).