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

C73H65N5O — CID 171610543

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

6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 171610543) has the molecular formula C73H65N5O and a molecular weight of 1034.39 g/mol. Its IUPAC name is 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 171610543
• Molecular Formula: C73H65N5O
• Molecular Weight: 1034.39 g/mol
• Exact Mass: 1033.56
• IUPAC Name: 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6n(-c6cc(C([2H])(CC)CC)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C73H65N5O/c1-9-48(10-2)50-38-39-74-70(42-50)78-66-37-34-55(77-64-30-16-14-26-60(64)61-27-15-17-31-65(61)77)45-63(66)62-36-35-57(46-69(62)78)79-56-25-20-24-54(44-56)75-47-76(68-33-19-18-32-67(68)75)71-58(49-22-12-11-13-23-49)28-21-29-59(71)51-40-52(72(3,4)5)43-53(41-51)73(6,7)8/h11-46,48H,9-10H2,1-8H3/i11D,12D,13D,22D,23D,48D
• InChIKey: VWHVZPGAMWMMNG-WZELVYKYSA-N
• XLogP: 18.92
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.39
LogP ≤ 5	18.92
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 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 171610543) is 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

What is the SMILES notation for 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The canonical SMILES for 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-n7c8ccccc8c8ccccc87)ccc6n(-c6cc(C([2H])(CC)CC)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The InChIKey is VWHVZPGAMWMMNG-WZELVYKYSA-N. The full InChI is InChI=1S/C73H65N5O/c1-9-48(10-2)50-38-39-74-70(42-50)78-66-37-34-55(77-64-30-16-14-26-60(64)61-27-15-17-31-65(61)77)45-63(66)62-36-35-57(46-69(62)78)79-56-25-20-24-54(44-56)75-47-76(68-33-19-18-32-67(68)75)71-58(49-22-12-11-13-23-49)28-21-29-59(71)51-40-52(72(3,4)5)43-53(41-51)73(6,7)8/h11-46,48H,9-10H2,1-8H3/i11D,12D,13D,22D,23D,48D.

What are the key properties of 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 1034.39 g/mol, XLogP of 18.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171610543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).