3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline

C43H30N2 — CID 155465595

About 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline

3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline (PubChem CID 155465595) has the molecular formula C43H30N2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline.

Molecular Properties

• Compound Name: 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline
• PubChem CID: 155465595
• Molecular Formula: C43H30N2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.24
• IUPAC Name: 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline
• SMILES: CC1(C)c2ccccc2-c2cc3ccc(-c4cccc(-c5nc(-c6ccccc6)c6c(ccc7ccccc76)n5)c4)cc3cc21
• InChI: InChI=1S/C43H30N2/c1-43(2)37-18-9-8-17-35(37)36-25-31-20-19-30(24-33(31)26-38(36)43)29-14-10-15-32(23-29)42-44-39-22-21-27-11-6-7-16-34(27)40(39)41(45-42)28-12-4-3-5-13-28/h3-26H,1-2H3
• InChIKey: JYRXAILAWONVAS-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	11.24
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 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline?

The IUPAC name of 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline (CID 155465595) is 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline.

What is the SMILES notation for 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline?

The canonical SMILES for 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline is CC1(C)c2ccccc2-c2cc3ccc(-c4cccc(-c5nc(-c6ccccc6)c6c(ccc7ccccc76)n5)c4)cc3cc21.

What is the InChIKey of 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline?

The InChIKey is JYRXAILAWONVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2/c1-43(2)37-18-9-8-17-35(37)36-25-31-20-19-30(24-33(31)26-38(36)43)29-14-10-15-32(23-29)42-44-39-22-21-27-11-6-7-16-34(27)40(39)41(45-42)28-12-4-3-5-13-28/h3-26H,1-2H3.

What are the key properties of 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline?

3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline has a molecular weight of 574.73 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline is sourced from PubChem (CID 155465595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).