2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole

C51H38N4O — CID 176754187

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 176754187) has the molecular formula C51H38N4O and a molecular weight of 742.01 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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole.

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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole
• PubChem CID: 176754187
• Molecular Formula: C51H38N4O
• Molecular Weight: 742.01 g/mol
• Exact Mass: 741.42
• 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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole
• 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(-c6ncc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c6C([2H])([2H])[2H])c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C51H38N4O/c1-34-32-52-51(36(3)35(34)2)55-46-25-11-10-22-44(46)45-29-28-41(31-49(45)55)56-40-21-14-20-39(30-40)53-33-54(48-27-13-12-26-47(48)53)50-42(37-16-6-4-7-17-37)23-15-24-43(50)38-18-8-5-9-19-38/h4-32H,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,16D,17D,18D,19D
• InChIKey: YGDAKDNOIUKSAX-WPJMCWQTSA-N
• XLogP: 12.25
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.01
LogP ≤ 5	12.25
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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole?

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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole (CID 176754187) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole.

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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole?

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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole 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(-c6ncc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c6C([2H])([2H])[2H])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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole?

The InChIKey is YGDAKDNOIUKSAX-WPJMCWQTSA-N. The full InChI is InChI=1S/C51H38N4O/c1-34-32-52-51(36(3)35(34)2)55-46-25-11-10-22-44(46)45-29-28-41(31-49(45)55)56-40-21-14-20-39(30-40)53-33-54(48-27-13-12-26-47(48)53)50-42(37-16-6-4-7-17-37)23-15-24-43(50)38-18-8-5-9-19-38/h4-32H,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,16D,17D,18D,19D.

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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 742.01 g/mol, XLogP of 12.25, 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-[3,4,5-tris(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 176754187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).