5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile

C58H43N7O — CID 176797785

About 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile

5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile (PubChem CID 176797785) has the molecular formula C58H43N7O and a molecular weight of 866.10 g/mol. Its IUPAC name is 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile
• PubChem CID: 176797785
• Molecular Formula: C58H43N7O
• Molecular Weight: 866.10 g/mol
• Exact Mass: 865.43
• IUPAC Name: 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)c(-c7cnc(C#N)nc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C58H43N7O/c1-58(2,3)33-41-30-56(62-37-50(41)42-35-60-55(34-59)61-36-42)65-51-25-11-10-22-48(51)49-29-28-45(32-54(49)65)66-44-21-14-20-43(31-44)63-38-64(53-27-13-12-26-52(53)63)57-46(39-16-6-4-7-17-39)23-15-24-47(57)40-18-8-5-9-19-40/h4-32,35-37H,33H2,1-3H3/i4D,5D,6D,7D,8D,9D,16D,17D,18D,19D,33D2
• InChIKey: HHYSMXYRIZTSAI-NNCVSBAOSA-N
• XLogP: 13.24
• TPSA: 85.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.10
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile?

The IUPAC name of 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile (CID 176797785) is 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile?

The canonical SMILES for 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)c(-c7cnc(C#N)nc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile?

The InChIKey is HHYSMXYRIZTSAI-NNCVSBAOSA-N. The full InChI is InChI=1S/C58H43N7O/c1-58(2,3)33-41-30-56(62-37-50(41)42-35-60-55(34-59)61-36-42)65-51-25-11-10-22-48(51)49-29-28-45(32-54(49)65)66-44-21-14-20-43(31-44)63-38-64(53-27-13-12-26-52(53)63)57-46(39-16-6-4-7-17-39)23-15-24-47(57)40-18-8-5-9-19-40/h4-32,35-37H,33H2,1-3H3/i4D,5D,6D,7D,8D,9D,16D,17D,18D,19D,33D2.

What are the key properties of 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile?

5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile has a molecular weight of 866.10 g/mol, XLogP of 13.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 176797785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).