2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine

C39H23N5S — CID 138639864

About 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 138639864) has the molecular formula C39H23N5S and a molecular weight of 593.72 g/mol. Its IUPAC name is 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 138639864
• Molecular Formula: C39H23N5S
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4ccc5c(c6ccccc6n5-c5ccccc5)c4c4cccnc43)c3sc4ccccc4c3n2)cc1
• InChI: InChI=1S/C39H23N5S/c1-3-12-24(13-4-1)37-41-35-27-17-8-10-20-32(27)45-36(35)39(42-37)44-31-22-21-30-33(34(31)28-18-11-23-40-38(28)44)26-16-7-9-19-29(26)43(30)25-14-5-2-6-15-25/h1-23H
• InChIKey: GAWOOWIINPIDOJ-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 138639864) is 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccc5c(c6ccccc6n5-c5ccccc5)c4c4cccnc43)c3sc4ccccc4c3n2)cc1.

What is the InChIKey of 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is GAWOOWIINPIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5S/c1-3-12-24(13-4-1)37-41-35-27-17-8-10-20-32(27)45-36(35)39(42-37)44-31-22-21-30-33(34(31)28-18-11-23-40-38(28)44)26-16-7-9-19-29(26)43(30)25-14-5-2-6-15-25/h1-23H.

What are the key properties of 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?

2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 593.72 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 138639864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).