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

C58H52N4O — CID 177104643

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 177104643) has the molecular formula C58H52N4O and a molecular weight of 831.14 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 177104643
• Molecular Formula: C58H52N4O
• Molecular Weight: 831.14 g/mol
• Exact Mass: 830.48
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C(C)C)cc(C(C)C)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C58H52N4O/c1-38(2)48-36-49(39(3)4)56(41-21-12-9-13-22-41)57(55(48)40-19-10-8-11-20-40)61-37-60(51-27-16-17-28-52(51)61)43-23-18-24-44(34-43)63-45-29-30-47-46-25-14-15-26-50(46)62(53(47)35-45)54-33-42(31-32-59-54)58(5,6)7/h8-36,38-39H,1-7H3/i8D,9D,10D,11D,12D,13D,19D,20D,21D,22D
• InChIKey: KNUIBVRMCQUAKY-OENOYTEKSA-N
• XLogP: 14.87
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.14
LogP ≤ 5	14.87
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)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 177104643) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2c(C(C)C)cc(C(C)C)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(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)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is KNUIBVRMCQUAKY-OENOYTEKSA-N. The full InChI is InChI=1S/C58H52N4O/c1-38(2)48-36-49(39(3)4)56(41-21-12-9-13-22-41)57(55(48)40-19-10-8-11-20-40)61-37-60(51-27-16-17-28-52(51)61)43-23-18-24-44(34-43)63-45-29-30-47-46-25-14-15-26-50(46)62(53(47)35-45)54-33-42(31-32-59-54)58(5,6)7/h8-36,38-39H,1-7H3/i8D,9D,10D,11D,12D,13D,19D,20D,21D,22D.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 831.14 g/mol, XLogP of 14.87, 9 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)-3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 177104643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).