5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine

C58H42N4O — CID 161436748

About 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine

5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine (PubChem CID 161436748) has the molecular formula C58H42N4O and a molecular weight of 820.06 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine
• PubChem CID: 161436748
• Molecular Formula: C58H42N4O
• Molecular Weight: 820.06 g/mol
• Exact Mass: 819.39
• IUPAC Name: 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc7c(cn6)-c6ccccc6C7(C)C)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C58H42N4O/c1-38-16-13-19-40(32-38)45-25-15-24-44(39-17-5-4-6-18-39)57(45)61-37-60(53-28-11-12-29-54(53)61)41-20-14-21-42(33-41)63-43-30-31-48-47-23-8-10-27-52(47)62(55(48)34-43)56-35-51-49(36-59-56)46-22-7-9-26-50(46)58(51,2)3/h4-36H,1-3H3/i4D,5D,6D,13D,16D,17D,18D,19D,32D
• InChIKey: YUAJSVMXNGDFGJ-NTPFIBCRSA-N
• XLogP: 13.94
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.06
LogP ≤ 5	13.94
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 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine?

The IUPAC name of 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine (CID 161436748) is 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine.

What is the SMILES notation for 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine?

The canonical SMILES for 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc7c(cn6)-c6ccccc6C7(C)C)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine?

The InChIKey is YUAJSVMXNGDFGJ-NTPFIBCRSA-N. The full InChI is InChI=1S/C58H42N4O/c1-38-16-13-19-40(32-38)45-25-15-24-44(39-17-5-4-6-18-39)57(45)61-37-60(53-28-11-12-29-54(53)61)41-20-14-21-42(33-41)63-43-30-31-48-47-23-8-10-27-52(47)62(55(48)34-43)56-35-51-49(36-59-56)46-22-7-9-26-50(46)58(51,2)3/h4-36H,1-3H3/i4D,5D,6D,13D,16D,17D,18D,19D,32D.

What are the key properties of 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine?

5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine has a molecular weight of 820.06 g/mol, XLogP of 13.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3-[2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]indeno[1,2-c]pyridine is sourced from PubChem (CID 161436748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).