2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole

C82H88N4O — CID 167379389

About 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole

2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole (PubChem CID 167379389) has the molecular formula C82H88N4O and a molecular weight of 1183.86 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole
• PubChem CID: 167379389
• Molecular Formula: C82H88N4O
• Molecular Weight: 1183.86 g/mol
• Exact Mass: 1182.93
• IUPAC Name: 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole
• SMILES: [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C82H88N4O/c1-76(2,3)56-36-41-83-74(48-56)86-70-35-30-52(55-42-57(77(4,5)6)47-58(43-55)78(7,8)9)44-65(70)64-32-31-61(50-73(64)86)87-60-23-20-22-59(49-60)84-51-85(72-27-19-18-26-71(72)84)75-62(53-28-33-66-68(45-53)81(14,15)39-37-79(66,10)11)24-21-25-63(75)54-29-34-67-69(46-54)82(16,17)40-38-80(67,12)13/h18-36,41-50H,37-40H2,1-17H3/i10D3,11D3,12D3,13D3,14D3,15D3,16D3,17D3,28D,29D,33D,34D,37D2,38D2,39D2,40D2,45D,46D
• InChIKey: GNFYBQKPGFYEBS-DAISWRCZSA-N
• XLogP: 21.58
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.86
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole (CID 167379389) is 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole is [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole?

The InChIKey is GNFYBQKPGFYEBS-DAISWRCZSA-N. The full InChI is InChI=1S/C82H88N4O/c1-76(2,3)56-36-41-83-74(48-56)86-70-35-30-52(55-42-57(77(4,5)6)47-58(43-55)78(7,8)9)44-65(70)64-32-31-61(50-73(64)86)87-60-23-20-22-59(49-60)84-51-85(72-27-19-18-26-71(72)84)75-62(53-28-33-66-68(45-53)81(14,15)39-37-79(66,10)11)24-21-25-63(75)54-29-34-67-69(46-54)82(16,17)40-38-80(67,12)13/h18-36,41-50H,37-40H2,1-17H3/i10D3,11D3,12D3,13D3,14D3,15D3,16D3,17D3,28D,29D,33D,34D,37D2,38D2,39D2,40D2,45D,46D.

What are the key properties of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole?

2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole has a molecular weight of 1183.86 g/mol, XLogP of 21.58, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole is sourced from PubChem (CID 167379389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).