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

C70H68N4O — CID 167379270

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]carbazole (PubChem CID 167379270) has the molecular formula C70H68N4O and a molecular weight of 991.40 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-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]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-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]carbazole
• PubChem CID: 167379270
• Molecular Formula: C70H68N4O
• Molecular Weight: 991.40 g/mol
• Exact Mass: 990.60
• 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-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]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(-c7cccc(C(C)(CC(C)(C)C)CC(C)(C)C)c7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C70H68N4O/c1-67(2,3)45-70(10,46-68(4,5)6)53-27-19-26-50(40-53)51-34-37-61-60(41-51)59-36-35-56(44-64(59)74(61)65-42-52(38-39-71-65)69(7,8)9)75-55-29-20-28-54(43-55)72-47-73(63-33-18-17-32-62(63)72)66-57(48-22-13-11-14-23-48)30-21-31-58(66)49-24-15-12-16-25-49/h11-44H,45-46H2,1-10H3/i11D,12D,13D,14D,15D,16D,22D,23D,24D,25D
• InChIKey: ILLIXDXZIANNDK-PBHXXWNYSA-N
• XLogP: 18.42
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.40
LogP ≤ 5	18.42
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-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]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-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]carbazole (CID 167379270) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]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-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]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-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]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(-c7cccc(C(C)(CC(C)(C)C)CC(C)(C)C)c7)ccc6n(-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)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]carbazole?

The InChIKey is ILLIXDXZIANNDK-PBHXXWNYSA-N. The full InChI is InChI=1S/C70H68N4O/c1-67(2,3)45-70(10,46-68(4,5)6)53-27-19-26-50(40-53)51-34-37-61-60(41-51)59-36-35-56(44-64(59)74(61)65-42-52(38-39-71-65)69(7,8)9)75-55-29-20-28-54(43-55)72-47-73(63-33-18-17-32-62(63)72)66-57(48-22-13-11-14-23-48)30-21-31-58(66)49-24-15-12-16-25-49/h11-44H,45-46H2,1-10H3/i11D,12D,13D,14D,15D,16D,22D,23D,24D,25D.

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-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]carbazole has a molecular weight of 991.40 g/mol, XLogP of 18.42, 11 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-(4-tert-butyl-2-pyridinyl)-6-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]carbazole is sourced from PubChem (CID 167379270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).