9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline

C44H28N4 — CID 155364712

About 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline

9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline (PubChem CID 155364712) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline.

Molecular Properties

• Compound Name: 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline
• PubChem CID: 155364712
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline
• SMILES: c1ccc(-c2cc(-c3cccc4ccccc34)nc(-c3ccc4ccc5c(-c6ccccc6)nc(-c6ccccc6)nc5c4c3)n2)cc1
• InChI: InChI=1S/C44H28N4/c1-4-14-31(15-5-1)39-28-40(36-22-12-20-29-13-10-11-21-35(29)36)46-44(45-39)34-24-23-30-25-26-37-41(32-16-6-2-7-17-32)47-43(33-18-8-3-9-19-33)48-42(37)38(30)27-34/h1-28H
• InChIKey: ZCLGKZDUVVFFOJ-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
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 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline?

The IUPAC name of 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline (CID 155364712) is 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline.

What is the SMILES notation for 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline?

The canonical SMILES for 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline is c1ccc(-c2cc(-c3cccc4ccccc34)nc(-c3ccc4ccc5c(-c6ccccc6)nc(-c6ccccc6)nc5c4c3)n2)cc1.

What is the InChIKey of 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline?

The InChIKey is ZCLGKZDUVVFFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-4-14-31(15-5-1)39-28-40(36-22-12-20-29-13-10-11-21-35(29)36)46-44(45-39)34-24-23-30-25-26-37-41(32-16-6-2-7-17-32)47-43(33-18-8-3-9-19-33)48-42(37)38(30)27-34/h1-28H.

What are the key properties of 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline?

9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline has a molecular weight of 612.74 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline is sourced from PubChem (CID 155364712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).