1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline

C44H26Cl2N2 — CID 163440191

About 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline

1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline (PubChem CID 163440191) has the molecular formula C44H26Cl2N2 and a molecular weight of 653.61 g/mol. Its IUPAC name is 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline.

Molecular Properties

• Compound Name: 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline
• PubChem CID: 163440191
• Molecular Formula: C44H26Cl2N2
• Molecular Weight: 653.61 g/mol
• Exact Mass: 652.15
• IUPAC Name: 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline
• SMILES: Clc1nc(Cl)c2c(n1)c(-c1ccccc1)c(-c1ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc1)c1ccccc12
• InChI: InChI=1S/C44H26Cl2N2/c45-43-41-36-22-12-11-21-35(36)39(40(28-15-5-2-6-16-28)42(41)47-44(46)48-43)30-25-23-29(24-26-30)38-33-19-9-7-17-31(33)37(27-13-3-1-4-14-27)32-18-8-10-20-34(32)38/h1-26H
• InChIKey: AXWCFIQYAPOZQY-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.61
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline?

The IUPAC name of 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline (CID 163440191) is 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline.

What is the SMILES notation for 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline?

The canonical SMILES for 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline is Clc1nc(Cl)c2c(n1)c(-c1ccccc1)c(-c1ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc1)c1ccccc12.

What is the InChIKey of 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline?

The InChIKey is AXWCFIQYAPOZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26Cl2N2/c45-43-41-36-22-12-11-21-35(36)39(40(28-15-5-2-6-16-28)42(41)47-44(46)48-43)30-25-23-29(24-26-30)38-33-19-9-7-17-31(33)37(27-13-3-1-4-14-27)32-18-8-10-20-34(32)38/h1-26H.

What are the key properties of 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline?

1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline has a molecular weight of 653.61 g/mol, XLogP of 13.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dichloro-5-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[f]quinazoline is sourced from PubChem (CID 163440191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).