21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C39H23N3S — CID 145067411

About 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 145067411) has the molecular formula C39H23N3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 145067411
• Molecular Formula: C39H23N3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.16
• IUPAC Name: 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4nc5ccccc5c5cc6sc7ccccc7c6cc45)nc4ccccc34)c2)cc1
• InChI: InChI=1S/C39H23N3S/c1-2-11-24(12-3-1)25-13-10-14-26(21-25)37-29-17-5-8-19-34(29)41-39(42-37)38-32-22-31-28-16-6-9-20-35(28)43-36(31)23-30(32)27-15-4-7-18-33(27)40-38/h1-23H
• InChIKey: OWJXIHDQTJEUDP-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	10.70
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 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 145067411) is 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is c1ccc(-c2cccc(-c3nc(-c4nc5ccccc5c5cc6sc7ccccc7c6cc45)nc4ccccc34)c2)cc1.

What is the InChIKey of 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is OWJXIHDQTJEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S/c1-2-11-24(12-3-1)25-13-10-14-26(21-25)37-29-17-5-8-19-34(29)41-39(42-37)38-32-22-31-28-16-6-9-20-35(28)43-36(31)23-30(32)27-15-4-7-18-33(27)40-38/h1-23H.

What are the key properties of 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 565.70 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 145067411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).