5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline

C45H36N2 — CID 123954764

About 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline

5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline (PubChem CID 123954764) has the molecular formula C45H36N2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline.

Molecular Properties

• Compound Name: 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline
• PubChem CID: 123954764
• Molecular Formula: C45H36N2
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.29
• IUPAC Name: 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline
• SMILES: Cc1cc(-c2cccc(-c3ccccc3)c2)c2ccc3c4nccc(-c5cccc(-c6ccccc6)c5)c4cc(C(C)(C)C)c3c2n1
• InChI: InChI=1S/C45H36N2/c1-29-25-39(35-20-12-18-33(27-35)31-15-9-6-10-16-31)37-21-22-38-42(44(37)47-29)41(45(2,3)4)28-40-36(23-24-46-43(38)40)34-19-11-17-32(26-34)30-13-7-5-8-14-30/h5-28H,1-4H3
• InChIKey: MOQGHQWXWRUTRD-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline?

The IUPAC name of 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline (CID 123954764) is 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline.

What is the SMILES notation for 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline?

The canonical SMILES for 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline is Cc1cc(-c2cccc(-c3ccccc3)c2)c2ccc3c4nccc(-c5cccc(-c6ccccc6)c5)c4cc(C(C)(C)C)c3c2n1.

What is the InChIKey of 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline?

The InChIKey is MOQGHQWXWRUTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N2/c1-29-25-39(35-20-12-18-33(27-35)31-15-9-6-10-16-31)37-21-22-38-42(44(37)47-29)41(45(2,3)4)28-40-36(23-24-46-43(38)40)34-19-11-17-32(26-34)30-13-7-5-8-14-30/h5-28H,1-4H3.

What are the key properties of 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline?

5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline has a molecular weight of 604.80 g/mol, XLogP of 12.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-methyl-1,7-bis(3-phenylphenyl)quinolino[8,7-h]quinoline is sourced from PubChem (CID 123954764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).