11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C40H24N4S — CID 159503316

About 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 159503316) has the molecular formula C40H24N4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 159503316
• Molecular Formula: C40H24N4S
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.17
• IUPAC Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5c6ccccc6ccc5c5sc6ccccc6c45)cc3)n2)cc1
• InChI: InChI=1S/C40H24N4S/c1-3-12-27(13-4-1)38-42-39(28-14-5-2-6-15-28)44-40(43-38)29-21-19-26(20-22-29)35-34-31-17-9-10-18-33(31)45-37(34)32-24-23-25-11-7-8-16-30(25)36(32)41-35/h1-24H
• InChIKey: LZQYBMAGXFEXMX-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 159503316) is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5c6ccccc6ccc5c5sc6ccccc6c45)cc3)n2)cc1.

What is the InChIKey of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is LZQYBMAGXFEXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S/c1-3-12-27(13-4-1)38-42-39(28-14-5-2-6-15-28)44-40(43-38)29-21-19-26(20-22-29)35-34-31-17-9-10-18-33(31)45-37(34)32-24-23-25-11-7-8-16-30(25)36(32)41-35/h1-24H.

What are the key properties of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 592.73 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 159503316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).