6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene

C34H19N3S — CID 160502004

About 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene

6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene (PubChem CID 160502004) has the molecular formula C34H19N3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene.

Molecular Properties

• Compound Name: 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene
• PubChem CID: 160502004
• Molecular Formula: C34H19N3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.13
• IUPAC Name: 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene
• SMILES: c1ccc(-c2nc(-n3c4cccc5c4c4c6c(cccc6ccc43)S5)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C34H19N3S/c1-2-9-22(10-3-1)32-24-18-16-20-8-4-5-12-23(20)33(24)36-34(35-32)37-25-13-7-15-28-30(25)31-26(37)19-17-21-11-6-14-27(38-28)29(21)31/h1-19H
• InChIKey: AOPMTKHALYIQEN-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	9.16
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 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?

The IUPAC name of 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene (CID 160502004) is 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene.

What is the SMILES notation for 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?

The canonical SMILES for 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene is c1ccc(-c2nc(-n3c4cccc5c4c4c6c(cccc6ccc43)S5)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?

The InChIKey is AOPMTKHALYIQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3S/c1-2-9-22(10-3-1)32-24-18-16-20-8-4-5-12-23(20)33(24)36-34(35-32)37-25-13-7-15-28-30(25)31-26(37)19-17-21-11-6-14-27(38-28)29(21)31/h1-19H.

What are the key properties of 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?

6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene has a molecular weight of 501.61 g/mol, XLogP of 9.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-phenylbenzo[h]quinazolin-2-yl)-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene is sourced from PubChem (CID 160502004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).