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

C58H52N4O — CID 171610843

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]carbazole (PubChem CID 171610843) has the molecular formula C58H52N4O and a molecular weight of 832.15 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]carbazole
• PubChem CID: 171610843
• Molecular Formula: C58H52N4O
• Molecular Weight: 832.15 g/mol
• Exact Mass: 831.48
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-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(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C([2H])(CC)CC)ccn6)c5c4)c3)c3cccc(C)c32)c([2H])c1[2H]
• InChI: InChI=1S/C58H52N4O/c1-7-40(8-2)43-32-33-59-55(34-43)62-52-31-28-44(58(4,5)6)35-51(52)50-30-29-47(37-54(50)62)63-46-24-16-23-45(36-46)60-38-61(56-39(3)18-15-27-53(56)60)57-48(41-19-11-9-12-20-41)25-17-26-49(57)42-21-13-10-14-22-42/h9-37,40H,7-8H2,1-6H3/i9D,10D,11D,12D,13D,14D,19D,20D,21D,22D,40D
• InChIKey: XHAFBFNGVHKQLI-WMHYBIQJSA-N
• XLogP: 14.84
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.15
LogP ≤ 5	14.84
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]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]carbazole (CID 171610843) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-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(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C([2H])(CC)CC)ccn6)c5c4)c3)c3cccc(C)c32)c([2H])c1[2H].

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

The InChIKey is XHAFBFNGVHKQLI-WMHYBIQJSA-N. The full InChI is InChI=1S/C58H52N4O/c1-7-40(8-2)43-32-33-59-55(34-43)62-52-31-28-44(58(4,5)6)35-51(52)50-30-29-47(37-54(50)62)63-46-24-16-23-45(36-46)60-38-61(56-39(3)18-15-27-53(56)60)57-48(41-19-11-9-12-20-41)25-17-26-49(57)42-21-13-10-14-22-42/h9-37,40H,7-8H2,1-6H3/i9D,10D,11D,12D,13D,14D,19D,20D,21D,22D,40D.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]carbazole has a molecular weight of 832.15 g/mol, XLogP of 14.84, 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]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171610843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).