2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole

C71H54N4O — CID 167345518

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole (PubChem CID 167345518) has the molecular formula C71H54N4O and a molecular weight of 989.30 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole
• PubChem CID: 167345518
• Molecular Formula: C71H54N4O
• Molecular Weight: 989.30 g/mol
• Exact Mass: 988.49
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)c(C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C71H54N4O/c1-48-38-41-64-69(67(48)68-57(49-22-9-5-10-23-49)32-20-33-58(68)50-24-11-6-12-25-50)61-40-39-56(46-65(61)75(64)66-44-53(42-43-72-66)71(2,3)4)76-55-31-19-30-54(45-55)73-47-74(63-37-18-17-36-62(63)73)70-59(51-26-13-7-14-27-51)34-21-35-60(70)52-28-15-8-16-29-52/h5-46H,1-4H3/i7D,8D,13D,14D,15D,16D,26D,27D,28D,29D
• InChIKey: VKHQXSKPKSRGDO-HOIZGILOSA-N
• XLogP: 17.93
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.30
LogP ≤ 5	17.93
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(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole (CID 167345518) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)c(C)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole?

The InChIKey is VKHQXSKPKSRGDO-HOIZGILOSA-N. The full InChI is InChI=1S/C71H54N4O/c1-48-38-41-64-69(67(48)68-57(49-22-9-5-10-23-49)32-20-33-58(68)50-24-11-6-12-25-50)61-40-39-56(46-65(61)75(64)66-44-53(42-43-72-66)71(2,3)4)76-55-31-19-30-54(45-55)73-47-74(63-37-18-17-36-62(63)73)70-59(51-26-13-7-14-27-51)34-21-35-60(70)52-28-15-8-16-29-52/h5-46H,1-4H3/i7D,8D,13D,14D,15D,16D,26D,27D,28D,29D.

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole has a molecular weight of 989.30 g/mol, XLogP of 17.93, 10 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(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5-(2,6-diphenylphenyl)-6-methylcarbazole is sourced from PubChem (CID 167345518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).