2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline

C24H15ClN2 — CID 122524422

About 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline

2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline (PubChem CID 122524422) has the molecular formula C24H15ClN2 and a molecular weight of 372.89 g/mol. Its IUPAC name is 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline
• PubChem CID: 122524422
• Molecular Formula: C24H15ClN2
• Molecular Weight: 372.89 g/mol
• Exact Mass: 372.13
• IUPAC Name: 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccc(-c4ccccc4)cc3)nc(Cl)nc12
• InChI: InChI=1S/C24H15ClN2/c25-24-26-22(19-12-10-17(11-13-19)16-6-2-1-3-7-16)21-15-14-18-8-4-5-9-20(18)23(21)27-24/h1-15H/i4D,5D,8D,9D,14D,15D
• InChIKey: NGBPLPWSBUBLRY-XMXPPHHLSA-N
• XLogP: 6.77
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.89
LogP ≤ 5	6.77
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 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline?

The IUPAC name of 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline (CID 122524422) is 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline.

What is the SMILES notation for 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline?

The canonical SMILES for 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccc(-c4ccccc4)cc3)nc(Cl)nc12.

What is the InChIKey of 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline?

The InChIKey is NGBPLPWSBUBLRY-XMXPPHHLSA-N. The full InChI is InChI=1S/C24H15ClN2/c25-24-26-22(19-12-10-17(11-13-19)16-6-2-1-3-7-16)21-15-14-18-8-4-5-9-20(18)23(21)27-24/h1-15H/i4D,5D,8D,9D,14D,15D.

What are the key properties of 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline?

2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline has a molecular weight of 372.89 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline is sourced from PubChem (CID 122524422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).