14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

C43H26N4S — CID 170063583

About 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 170063583) has the molecular formula C43H26N4S and a molecular weight of 630.78 g/mol. Its IUPAC name is 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
• PubChem CID: 170063583
• Molecular Formula: C43H26N4S
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.19
• IUPAC Name: 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc5sc6ccccc6c5c5c6ccccc6n(-c6ccccc6)c45)cc3)nc3ccccc23)cc1
• InChI: InChI=1S/C43H26N4S/c1-3-13-27(14-4-1)39-31-17-7-10-20-34(31)44-42(45-39)29-25-23-28(24-26-29)40-41-37(38-33-19-9-12-22-36(33)48-43(38)46-40)32-18-8-11-21-35(32)47(41)30-15-5-2-6-16-30/h1-26H
• InChIKey: ZMXUPGQEMSONQZ-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?

The IUPAC name of 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (CID 170063583) is 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

What is the SMILES notation for 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?

The canonical SMILES for 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is c1ccc(-c2nc(-c3ccc(-c4nc5sc6ccccc6c5c5c6ccccc6n(-c6ccccc6)c45)cc3)nc3ccccc23)cc1.

What is the InChIKey of 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?

The InChIKey is ZMXUPGQEMSONQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4S/c1-3-13-27(14-4-1)39-31-17-7-10-20-34(31)44-42(45-39)29-25-23-28(24-26-29)40-41-37(38-33-19-9-12-22-36(33)48-43(38)46-40)32-18-8-11-21-35(32)47(41)30-15-5-2-6-16-30/h1-26H.

What are the key properties of 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?

14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 630.78 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 170063583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).