2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine

C41H25N3S — CID 134299695

About 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine

2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine (PubChem CID 134299695) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine
• PubChem CID: 134299695
• Molecular Formula: C41H25N3S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5sc6c7ccccc7c7ccccc7c6c5c4)c3)n2)cc1
• InChI: InChI=1S/C41H25N3S/c1-3-12-26(13-4-1)39-42-40(27-14-5-2-6-15-27)44-41(43-39)30-17-11-16-28(24-30)29-22-23-36-35(25-29)37-33-20-9-7-18-31(33)32-19-8-10-21-34(32)38(37)45-36/h1-25H
• InChIKey: SOPVKTBDPSSZLL-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine (CID 134299695) is 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5sc6c7ccccc7c7ccccc7c6c5c4)c3)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine?

The InChIKey is SOPVKTBDPSSZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-3-12-26(13-4-1)39-42-40(27-14-5-2-6-15-27)44-41(43-39)30-17-11-16-28(24-30)29-22-23-36-35(25-29)37-33-20-9-7-18-31(33)32-19-8-10-21-34(32)38(37)45-36/h1-25H.

What are the key properties of 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine has a molecular weight of 591.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 134299695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).