2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole

C56H46N4O — CID 171731648

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole (PubChem CID 171731648) has the molecular formula C56H46N4O and a molecular weight of 801.07 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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole
• PubChem CID: 171731648
• Molecular Formula: C56H46N4O
• Molecular Weight: 801.07 g/mol
• Exact Mass: 800.43
• 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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)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(-c6cc7c(cn6)C(C)(C)CCC7(C)C)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C56H46N4O/c1-55(2)31-32-56(3,4)48-36-57-53(35-47(48)55)60-49-26-12-11-23-45(49)46-30-29-42(34-52(46)60)61-41-22-15-21-40(33-41)58-37-59(51-28-14-13-27-50(51)58)54-43(38-17-7-5-8-18-38)24-16-25-44(54)39-19-9-6-10-20-39/h5-30,33-36H,31-32H2,1-4H3/i5D,6D,7D,8D,9D,10D,17D,18D,19D,20D
• InChIKey: VCKVTOVJQQWIHP-ZQUWASQWSA-N
• XLogP: 13.67
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.07
LogP ≤ 5	13.67
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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole (CID 171731648) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)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(-c6cc7c(cn6)C(C)(C)CCC7(C)C)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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole?

The InChIKey is VCKVTOVJQQWIHP-ZQUWASQWSA-N. The full InChI is InChI=1S/C56H46N4O/c1-55(2)31-32-56(3,4)48-36-57-53(35-47(48)55)60-49-26-12-11-23-45(49)46-30-29-42(34-52(46)60)61-41-22-15-21-40(33-41)58-37-59(51-28-14-13-27-50(51)58)54-43(38-17-7-5-8-18-38)24-16-25-44(54)39-19-9-6-10-20-39/h5-30,33-36H,31-32H2,1-4H3/i5D,6D,7D,8D,9D,10D,17D,18D,19D,20D.

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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole has a molecular weight of 801.07 g/mol, XLogP of 13.67, 7 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-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)carbazole is sourced from PubChem (CID 171731648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).