20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C37H21N3S — CID 126701941

About 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 126701941) has the molecular formula C37H21N3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 126701941
• Molecular Formula: C37H21N3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.15
• IUPAC Name: 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3nc4c(ccc5sc6ccccc6c54)c4ccccc34)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C37H21N3S/c1-2-11-23(12-3-1)33-29-19-18-22-10-4-5-13-24(22)34(29)40-37(39-33)36-26-15-7-6-14-25(26)27-20-21-31-32(35(27)38-36)28-16-8-9-17-30(28)41-31/h1-21H
• InChIKey: DKVPXJOTBUVZIF-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	10.19
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 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 126701941) is 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3nc4c(ccc5sc6ccccc6c54)c4ccccc34)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is DKVPXJOTBUVZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S/c1-2-11-23(12-3-1)33-29-19-18-22-10-4-5-13-24(22)34(29)40-37(39-33)36-26-15-7-6-14-25(26)27-20-21-31-32(35(27)38-36)28-16-8-9-17-30(28)41-31/h1-21H.

What are the key properties of 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 539.66 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 126701941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).