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]-3-pyridinyl]pyrimidine-2-carbonitrile

C53H33N7O — CID 176797725

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]-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]-3-pyridinyl]pyrimidine-2-carbonitrile (PubChem CID 176797725) has the molecular formula C53H33N7O and a molecular weight of 793.96 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]-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]-3-pyridinyl]pyrimidine-2-carbonitrile
• PubChem CID: 176797725
• Molecular Formula: C53H33N7O
• Molecular Weight: 793.96 g/mol
• Exact Mass: 793.34
• 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]-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(-c6ccc(-c7cnc(C#N)nc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C53H33N7O/c54-31-51-55-33-39(34-56-51)38-25-28-52(57-32-38)60-47-22-8-7-19-45(47)46-27-26-42(30-50(46)60)61-41-18-11-17-40(29-41)58-35-59(49-24-10-9-23-48(49)58)53-43(36-13-3-1-4-14-36)20-12-21-44(53)37-15-5-2-6-16-37/h1-30,32-34H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
• InChIKey: BCVIDWBBKRQOOL-QKKUOBQKSA-N
• XLogP: 11.65
• TPSA: 85.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.96
LogP ≤ 5	11.65
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]-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]-3-pyridinyl]pyrimidine-2-carbonitrile (CID 176797725) 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]-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]-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]-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(-c6ccc(-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]-3-pyridinyl]pyrimidine-2-carbonitrile?

The InChIKey is BCVIDWBBKRQOOL-QKKUOBQKSA-N. The full InChI is InChI=1S/C53H33N7O/c54-31-51-55-33-39(34-56-51)38-25-28-52(57-32-38)60-47-22-8-7-19-45(47)46-27-26-42(30-50(46)60)61-41-18-11-17-40(29-41)58-35-59(49-24-10-9-23-48(49)58)53-43(36-13-3-1-4-14-36)20-12-21-44(53)37-15-5-2-6-16-37/h1-30,32-34H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D.

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]-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]-3-pyridinyl]pyrimidine-2-carbonitrile has a molecular weight of 793.96 g/mol, XLogP of 11.65, 8 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]-3-pyridinyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 176797725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).