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

C64H47N5O — CID 171609682

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 171609682) has the molecular formula C64H47N5O and a molecular weight of 912.18 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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171609682
• Molecular Formula: C64H47N5O
• Molecular Weight: 912.18 g/mol
• Exact Mass: 911.44
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-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(Oc4cc(-n5c6ccccc6c6ccccc65)c5c6ccccc6n(-c6cc(CC(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H47N5O/c1-43(2)37-44-35-36-65-62(38-44)69-57-32-14-11-27-54(57)63-60(68-55-30-12-9-25-52(55)53-26-10-13-31-56(53)68)40-49(41-61(63)69)70-48-24-17-23-47(39-48)66-42-67(59-34-16-15-33-58(59)66)64-50(45-19-5-3-6-20-45)28-18-29-51(64)46-21-7-4-8-22-46/h3-36,38-41,43H,37H2,1-2H3/i3D,4D,5D,6D,7D,8D,19D,20D,21D,22D
• InChIKey: SNTMFBGVWOQYCA-DJUFNVPZSA-N
• XLogP: 15.62
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.18
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 171609682) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-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(Oc4cc(-n5c6ccccc6c6ccccc65)c5c6ccccc6n(-c6cc(CC(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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The InChIKey is SNTMFBGVWOQYCA-DJUFNVPZSA-N. The full InChI is InChI=1S/C64H47N5O/c1-43(2)37-44-35-36-65-62(38-44)69-57-32-14-11-27-54(57)63-60(68-55-30-12-9-25-52(55)53-26-10-13-31-56(53)68)40-49(41-61(63)69)70-48-24-17-23-47(39-48)66-42-67(59-34-16-15-33-58(59)66)64-50(45-19-5-3-6-20-45)28-18-29-51(64)46-21-7-4-8-22-46/h3-36,38-41,43H,37H2,1-2H3/i3D,4D,5D,6D,7D,8D,19D,20D,21D,22D.

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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 912.18 g/mol, XLogP of 15.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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]-4-carbazol-9-yl-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).