2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C52H56N4O+2 — CID 167415388

About 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 167415388) has the molecular formula C52H56N4O+2 and a molecular weight of 753.05 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 167415388
• Molecular Formula: C52H56N4O+2
• Molecular Weight: 753.05 g/mol
• Exact Mass: 752.44
• IUPAC Name: 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]2=C=[N+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c1
• InChI: InChI=1S/C52H56N4O/c1-49(2,3)34-23-24-53-48(30-34)56-44-18-14-13-17-42(44)43-22-21-40(32-47(43)56)57-41-29-37(52(10,11)12)28-39(31-41)55-33-54(45-19-15-16-20-46(45)55)38-26-35(50(4,5)6)25-36(27-38)51(7,8)9/h13-32H,1-12H3/q+2
• InChIKey: YGAJNZNSVYYRBY-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.05
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 167415388) is 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc([N+]2=C=[N+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c1.

What is the InChIKey of 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is YGAJNZNSVYYRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N4O/c1-49(2,3)34-23-24-53-48(30-34)56-44-18-14-13-17-42(44)43-22-21-40(32-47(43)56)57-41-29-37(52(10,11)12)28-39(31-41)55-33-54(45-19-15-16-20-46(45)55)38-26-35(50(4,5)6)25-36(27-38)51(7,8)9/h13-32H,1-12H3/q+2.

What are the key properties of 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 753.05 g/mol, XLogP of 14.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 167415388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).