2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol

C55H51N3O — CID 164746231

About 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol (PubChem CID 164746231) has the molecular formula C55H51N3O and a molecular weight of 770.03 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol
• PubChem CID: 164746231
• Molecular Formula: C55H51N3O
• Molecular Weight: 770.03 g/mol
• Exact Mass: 769.40
• IUPAC Name: 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c3c(ccc4ccc(-c5cc(-c6ccccc6)ccn5)cc43)ccc21
• InChI: InChI=1S/C55H51N3O/c1-34(2)43-29-39(35-15-11-9-12-16-35)24-25-48(43)58-49-26-23-38-21-19-37-20-22-41(47-31-40(27-28-56-47)36-17-13-10-14-18-36)30-44(37)50(38)51(49)57-53(58)45-32-42(54(3,4)5)33-46(52(45)59)55(6,7)8/h9-34,59H,1-8H3
• InChIKey: CULIBODRGVZYLH-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.03
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol (CID 164746231) is 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol is CC(C)c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c3c(ccc4ccc(-c5cc(-c6ccccc6)ccn5)cc43)ccc21.

What is the InChIKey of 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol?

The InChIKey is CULIBODRGVZYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N3O/c1-34(2)43-29-39(35-15-11-9-12-16-35)24-25-48(43)58-49-26-23-38-21-19-37-20-22-41(47-31-40(27-28-56-47)36-17-13-10-14-18-36)30-44(37)50(38)51(49)57-53(58)45-32-42(54(3,4)5)33-46(52(45)59)55(6,7)8/h9-34,59H,1-8H3.

What are the key properties of 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol has a molecular weight of 770.03 g/mol, XLogP of 14.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol is sourced from PubChem (CID 164746231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).