10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C47H30N4S — CID 118362730

About 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 118362730) has the molecular formula C47H30N4S and a molecular weight of 682.85 g/mol. Its IUPAC name is 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 118362730
• Molecular Formula: C47H30N4S
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.22
• IUPAC Name: 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: C1=Cc2cc3c(cc2Sc2ccccc21)c1ccccc1n3-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C47H30N4S/c1-3-14-32(15-4-1)45-48-46(33-16-5-2-6-17-33)50-47(49-45)37-20-11-18-34(27-37)35-19-12-21-38(28-35)51-41-23-9-8-22-39(41)40-30-44-36(29-42(40)51)26-25-31-13-7-10-24-43(31)52-44/h1-30H
• InChIKey: PZBWWHDJQUPABF-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 118362730) is 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene is C1=Cc2cc3c(cc2Sc2ccccc21)c1ccccc1n3-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.

What is the InChIKey of 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is PZBWWHDJQUPABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4S/c1-3-14-32(15-4-1)45-48-46(33-16-5-2-6-17-33)50-47(49-45)37-20-11-18-34(27-37)35-19-12-21-38(28-35)51-41-23-9-8-22-39(41)40-30-44-36(29-42(40)51)26-25-31-13-7-10-24-43(31)52-44/h1-30H.

What are the key properties of 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 682.85 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-thia-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 118362730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).