10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene

C42H28N4S — CID 123144484

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene (PubChem CID 123144484) has the molecular formula C42H28N4S and a molecular weight of 620.78 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene.

Molecular Properties

• Compound Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene
• PubChem CID: 123144484
• Molecular Formula: C42H28N4S
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.20
• IUPAC Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene
• SMILES: Cc1ccc2c(c1)Sc1cc3c(cc1C=C2)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C42H28N4S/c1-27-19-20-28-21-22-31-25-35-34-17-8-9-18-36(34)46(37(35)26-39(31)47-38(28)23-27)33-16-10-15-32(24-33)42-44-40(29-11-4-2-5-12-29)43-41(45-42)30-13-6-3-7-14-30/h2-26H,1H3
• InChIKey: LRWDGORKVYCYRY-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	10.91
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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene?

The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene (CID 123144484) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene.

What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene?

The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene is Cc1ccc2c(c1)Sc1cc3c(cc1C=C2)c1ccccc1n3-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene?

The InChIKey is LRWDGORKVYCYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4S/c1-27-19-20-28-21-22-31-25-35-34-17-8-9-18-36(34)46(37(35)26-39(31)47-38(28)23-27)33-16-10-15-32(24-33)42-44-40(29-11-4-2-5-12-29)43-41(45-42)30-13-6-3-7-14-30/h2-26H,1H3.

What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene?

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene has a molecular weight of 620.78 g/mol, XLogP of 10.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene is sourced from PubChem (CID 123144484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).