4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C14H7Br2ClN4S — CID 1049149

IUPAC4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESClc1ccccc1C1=NCc2nnc(Br)n2-c2sc(Br)cc21
InChIInChI=1S/C14H7Br2ClN4S/c15-10-5-8-12(7-3-1-2-4-9(7)17)18-6-11-19-20-14(16)21(11)13(8)22-10/h1-5H,6H2
InChIKeyXCOKGLUNDAUQEL-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.86
Rot. Bonds1

About 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 1049149) has the molecular formula C14H7Br2ClN4S and a molecular weight of 458.57 g/mol. Its IUPAC name is 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID1049149
Molecular FormulaC14H7Br2ClN4S
Molecular Weight458.57 g/mol
Exact Mass455.84
IUPAC Name4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESClc1ccccc1C1=NCc2nnc(Br)n2-c2sc(Br)cc21
InChIInChI=1S/C14H7Br2ClN4S/c15-10-5-8-12(7-3-1-2-4-9(7)17)18-6-11-19-20-14(16)21(11)13(8)22-10/h1-5H,6H2
InChIKeyXCOKGLUNDAUQEL-UHFFFAOYSA-N
XLogP4.86
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 1049149) is 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Clc1ccccc1C1=NCc2nnc(Br)n2-c2sc(Br)cc21.
What is the InChIKey of 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is XCOKGLUNDAUQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2ClN4S/c15-10-5-8-12(7-3-1-2-4-9(7)17)18-6-11-19-20-14(16)21(11)13(8)22-10/h1-5H,6H2.
What are the key properties of 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 458.57 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 1049149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).