14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C36H23NS — CID 122593601

About 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 122593601) has the molecular formula C36H23NS and a molecular weight of 501.65 g/mol. Its IUPAC name is 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 122593601
• Molecular Formula: C36H23NS
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.16
• IUPAC Name: 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc(-c3ccc4c(c3)c3c5c(ccc3n4-c3ccccc3)sc3ccccc35)cc2)cc1
• InChI: InChI=1S/C36H23NS/c1-3-9-24(10-4-1)25-15-17-26(18-16-25)27-19-20-31-30(23-27)35-32(37(31)28-11-5-2-6-12-28)21-22-34-36(35)29-13-7-8-14-33(29)38-34/h1-23H
• InChIKey: HPSVCUHLNKYXOF-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 122593601) is 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is c1ccc(-c2ccc(-c3ccc4c(c3)c3c5c(ccc3n4-c3ccccc3)sc3ccccc35)cc2)cc1.

What is the InChIKey of 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is HPSVCUHLNKYXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NS/c1-3-9-24(10-4-1)25-15-17-26(18-16-25)27-19-20-31-30(23-27)35-32(37(31)28-11-5-2-6-12-28)21-22-34-36(35)29-13-7-8-14-33(29)38-34/h1-23H.

What are the key properties of 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 501.65 g/mol, XLogP of 10.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 122593601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).