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

C75H76N4O+2 — CID 177133168

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

6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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 177133168) has the molecular formula C75H76N4O+2 and a molecular weight of 1052.48 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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: 6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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: 177133168
• Molecular Formula: C75H76N4O+2
• Molecular Weight: 1052.48 g/mol
• Exact Mass: 1051.62
• IUPAC Name: 6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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]C([2H])([2H])c1cc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc([N+]5=C=[N+](c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)ncc1-c1cccc2c1C(C)(C)CCC2(C)C
• InChI: InChI=1S/C75H76N4O/c1-48-39-68(76-46-62(48)60-29-22-30-63-69(60)75(13,14)38-37-74(63,11)12)79-64-36-33-51(71(2,3)4)43-61(64)59-35-34-56(45-67(59)79)80-55-26-20-25-54(44-55)77-47-78(66-32-19-18-31-65(66)77)70-57(49-23-16-15-17-24-49)27-21-28-58(70)50-40-52(72(5,6)7)42-53(41-50)73(8,9)10/h15-36,39-46H,37-38H2,1-14H3/q+2/i1D3
• InChIKey: VOJDTMDCAAAXGY-FIBGUPNXSA-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	1052.48
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 6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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 6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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 177133168) is 6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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 6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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 6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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]C([2H])([2H])c1cc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc([N+]5=C=[N+](c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)ncc1-c1cccc2c1C(C)(C)CCC2(C)C.

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

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

6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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 1052.48 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 6-tert-butyl-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]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 177133168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).