2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole

C80H56N4O — CID 164931721

About 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole

2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole (PubChem CID 164931721) has the molecular formula C80H56N4O and a molecular weight of 1103.44 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole
• PubChem CID: 164931721
• Molecular Formula: C80H56N4O
• Molecular Weight: 1103.44 g/mol
• Exact Mass: 1102.53
• IUPAC Name: 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole
• SMILES: [2H]c1nc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7c([2H])c(-c8ccccc8)c([2H])c(-c8ccccc8)c7[2H])cccc6-c6c([2H])c(-c7ccccc7)c([2H])c(-c7ccccc7)c6[2H])c6ccccc65)c4)cc32)c([2H])c(C([2H])([2H])[2H])c1C([2H])([2H])[2H]
• InChI: InChI=1S/C80H56N4O/c1-54-42-79(81-52-55(54)2)84-75-41-38-61(56-22-8-3-9-23-56)49-74(75)73-40-39-70(51-78(73)84)85-69-33-20-32-68(50-69)82-53-83(77-37-19-18-36-76(77)82)80-71(66-45-62(57-24-10-4-11-25-57)43-63(46-66)58-26-12-5-13-27-58)34-21-35-72(80)67-47-64(59-28-14-6-15-29-59)44-65(48-67)60-30-16-7-17-31-60/h3-52H,1-2H3/i1D3,2D3,42D,43D,44D,45D,46D,47D,48D,52D
• InChIKey: JCZRMKIPLUIQQR-YFJGPKDOSA-N
• XLogP: 20.28
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.44
LogP ≤ 5	20.28
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(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole (CID 164931721) is 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole is [2H]c1nc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7c([2H])c(-c8ccccc8)c([2H])c(-c8ccccc8)c7[2H])cccc6-c6c([2H])c(-c7ccccc7)c([2H])c(-c7ccccc7)c6[2H])c6ccccc65)c4)cc32)c([2H])c(C([2H])([2H])[2H])c1C([2H])([2H])[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole?

The InChIKey is JCZRMKIPLUIQQR-YFJGPKDOSA-N. The full InChI is InChI=1S/C80H56N4O/c1-54-42-79(81-52-55(54)2)84-75-41-38-61(56-22-8-3-9-23-56)49-74(75)73-40-39-70(51-78(73)84)85-69-33-20-32-68(50-69)82-53-83(77-37-19-18-36-76(77)82)80-71(66-45-62(57-24-10-4-11-25-57)43-63(46-66)58-26-12-5-13-27-58)34-21-35-72(80)67-47-64(59-28-14-6-15-29-59)44-65(48-67)60-30-16-7-17-31-60/h3-52H,1-2H3/i1D3,2D3,42D,43D,44D,45D,46D,47D,48D,52D.

What are the key properties of 2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole?

2-[3-[3-[2,6-bis(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole has a molecular weight of 1103.44 g/mol, XLogP of 20.28, 14 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(2,4,6-trideuterio-3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,6-dideuterio-4,5-bis(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole is sourced from PubChem (CID 164931721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).