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

C72H64N4O — CID 171428149

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

2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171428149) has the molecular formula C72H64N4O and a molecular weight of 1011.39 g/mol. Its IUPAC name is 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171428149
• Molecular Formula: C72H64N4O
• Molecular Weight: 1011.39 g/mol
• Exact Mass: 1010.57
• IUPAC Name: 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(C(C)(C)C)c3)c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
• InChI: InChI=1S/C72H64N4O/c1-70(2,3)54-33-30-49(31-34-54)51-32-37-65-67(43-51)74(47-75(65)69-62(50-22-14-11-15-23-50)41-53(48-20-12-10-13-21-48)42-63(69)52-24-18-25-55(40-52)71(4,5)6)57-26-19-27-58(45-57)77-59-35-36-61-60-28-16-17-29-64(60)76(66(61)46-59)68-44-56(38-39-73-68)72(7,8)9/h10-46H,1-9H3/i10D,11D,12D,13D,14D,15D,20D,21D,22D,23D
• InChIKey: LRQBDOBPPVYGGD-MQKAKTJGSA-N
• XLogP: 18.55
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.39
LogP ≤ 5	18.55
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-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171428149) is 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)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-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(C(C)(C)C)c3)c(-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].

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

The InChIKey is LRQBDOBPPVYGGD-MQKAKTJGSA-N. The full InChI is InChI=1S/C72H64N4O/c1-70(2,3)54-33-30-49(31-34-54)51-32-37-65-67(43-51)74(47-75(65)69-62(50-22-14-11-15-23-50)41-53(48-20-12-10-13-21-48)42-63(69)52-24-18-25-55(40-52)71(4,5)6)57-26-19-27-58(45-57)77-59-35-36-61-60-28-16-17-29-64(60)76(66(61)46-59)68-44-56(38-39-73-68)72(7,8)9/h10-46H,1-9H3/i10D,11D,12D,13D,14D,15D,20D,21D,22D,23D.

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

2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1011.39 g/mol, XLogP of 18.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(4-tert-butylphenyl)-3-[2-(3-tert-butylphenyl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171428149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).