14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C52H31NS — CID 171575705

About 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 171575705) has the molecular formula C52H31NS and a molecular weight of 701.89 g/mol. Its IUPAC name is 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 171575705
• Molecular Formula: C52H31NS
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.22
• IUPAC Name: 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: c1ccc(-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)sc6ccc8c(c9ccccc9n8-c8ccccc8)c67)ccc6ccc3c4c65)cc2)cc1
• InChI: InChI=1S/C52H31NS/c1-3-9-32(10-4-1)33-15-17-34(18-16-33)39-24-19-35-22-27-42-40(25-20-36-21-26-41(39)49(35)50(36)42)37-23-28-44-48(31-37)54-47-30-29-46-51(52(44)47)43-13-7-8-14-45(43)53(46)38-11-5-2-6-12-38/h1-31H
• InChIKey: BGQDIPMAYCOWRF-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 171575705) is 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)sc6ccc8c(c9ccccc9n8-c8ccccc8)c67)ccc6ccc3c4c65)cc2)cc1.

What is the InChIKey of 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is BGQDIPMAYCOWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31NS/c1-3-9-32(10-4-1)33-15-17-34(18-16-33)39-24-19-35-22-27-42-40(25-20-36-21-26-41(39)49(35)50(36)42)37-23-28-44-48(31-37)54-47-30-29-46-51(52(44)47)43-13-7-8-14-45(43)53(46)38-11-5-2-6-12-38/h1-31H.

What are the key properties of 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 701.89 g/mol, XLogP of 15.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-6-[6-(4-phenylphenyl)pyren-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 171575705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).