6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C19H10ClN5S — CID 86063665

IUPAC6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESClc1nnnc2c1sc1nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C19H10ClN5S/c20-18-17-16(22-25-23-18)14-13(11-7-3-1-4-8-11)15(21-24-19(14)26-17)12-9-5-2-6-10-12/h1-10H
InChIKeyCSJHMCUDXPZMAP-UHFFFAOYSA-N
MW375.84 g/mol
LogP5.02
Rot. Bonds2

About 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 86063665) has the molecular formula C19H10ClN5S and a molecular weight of 375.84 g/mol. Its IUPAC name is 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID86063665
Molecular FormulaC19H10ClN5S
Molecular Weight375.84 g/mol
Exact Mass375.03
IUPAC Name6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESClc1nnnc2c1sc1nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C19H10ClN5S/c20-18-17-16(22-25-23-18)14-13(11-7-3-1-4-8-11)15(21-24-19(14)26-17)12-9-5-2-6-10-12/h1-10H
InChIKeyCSJHMCUDXPZMAP-UHFFFAOYSA-N
XLogP5.02
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.84
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 86063665) is 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Clc1nnnc2c1sc1nnc(-c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is CSJHMCUDXPZMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClN5S/c20-18-17-16(22-25-23-18)14-13(11-7-3-1-4-8-11)15(21-24-19(14)26-17)12-9-5-2-6-10-12/h1-10H.
What are the key properties of 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 375.84 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12,13-diphenyl-8-thia-3,4,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 86063665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).