6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

C39H24N4S — CID 90296154

IUPAC6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3c5ccc6ccccc6c5n(-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C39H24N4S/c1-4-13-26(14-5-1)37-40-38(27-15-6-2-7-16-27)42-39(41-37)28-21-22-31-33(24-28)44-36-32-23-20-25-12-10-11-19-30(25)34(32)43(35(31)36)29-17-8-3-9-18-29/h1-24H
InChIKeySZSVCSLPFLGINY-UHFFFAOYSA-N
MW580.72 g/mol
LogP10.34
Rot. Bonds4

About 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (PubChem CID 90296154) has the molecular formula C39H24N4S and a molecular weight of 580.72 g/mol. Its IUPAC name is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.

Molecular Properties

Compound Name6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
PubChem CID90296154
Molecular FormulaC39H24N4S
Molecular Weight580.72 g/mol
Exact Mass580.17
IUPAC Name6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3c5ccc6ccccc6c5n(-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C39H24N4S/c1-4-13-26(14-5-1)37-40-38(27-15-6-2-7-16-27)42-39(41-37)28-21-22-31-33(24-28)44-36-32-23-20-25-12-10-11-19-30(25)34(32)43(35(31)36)29-17-8-3-9-18-29/h1-24H
InChIKeySZSVCSLPFLGINY-UHFFFAOYSA-N
XLogP10.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene (CID 90296154) is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene.
What is the SMILES notation for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The canonical SMILES for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3c5ccc6ccccc6c5n(-c5ccccc5)c43)n2)cc1.
What is the InChIKey of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
The InChIKey is SZSVCSLPFLGINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4S/c1-4-13-26(14-5-1)37-40-38(27-15-6-2-7-16-27)42-39(41-37)28-21-22-31-33(24-28)44-36-32-23-20-25-12-10-11-19-30(25)34(32)43(35(31)36)29-17-8-3-9-18-29/h1-24H.
What are the key properties of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene?
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene has a molecular weight of 580.72 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene is sourced from PubChem (CID 90296154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).