10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

C33H38N4S — CID 77458892

IUPAC10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESc1ccc(-c2nc(-c3ccccc3)nc(C3CC4SC5CCCCC5N5C6CCCCC6C(C3)C45)n2)cc1
InChIInChI=1S/C33H38N4S/c1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)23-19-25-24-15-7-8-16-26(24)37-27-17-9-10-18-28(27)38-29(20-23)30(25)37/h1-6,11-14,23-30H,7-10,15-20H2
InChIKeySODNVDQDHYUHOV-UHFFFAOYSA-N
MW522.76 g/mol
LogP7.37
Rot. Bonds3

About 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (PubChem CID 77458892) has the molecular formula C33H38N4S and a molecular weight of 522.76 g/mol. Its IUPAC name is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.

Molecular Properties

Compound Name10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
PubChem CID77458892
Molecular FormulaC33H38N4S
Molecular Weight522.76 g/mol
Exact Mass522.28
IUPAC Name10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESc1ccc(-c2nc(-c3ccccc3)nc(C3CC4SC5CCCCC5N5C6CCCCC6C(C3)C45)n2)cc1
InChIInChI=1S/C33H38N4S/c1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)23-19-25-24-15-7-8-16-26(24)37-27-17-9-10-18-28(27)38-29(20-23)30(25)37/h1-6,11-14,23-30H,7-10,15-20H2
InChIKeySODNVDQDHYUHOV-UHFFFAOYSA-N
XLogP7.37
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (CID 77458892) is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.
What is the SMILES notation for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The canonical SMILES for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is c1ccc(-c2nc(-c3ccccc3)nc(C3CC4SC5CCCCC5N5C6CCCCC6C(C3)C45)n2)cc1.
What is the InChIKey of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The InChIKey is SODNVDQDHYUHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4S/c1-3-11-21(12-4-1)31-34-32(22-13-5-2-6-14-22)36-33(35-31)23-19-25-24-15-7-8-16-26(24)37-27-17-9-10-18-28(27)38-29(20-23)30(25)37/h1-6,11-14,23-30H,7-10,15-20H2.
What are the key properties of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane has a molecular weight of 522.76 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is sourced from PubChem (CID 77458892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).