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

C15H10Br2N4S — CID 3044877

IUPAC4-bromo-7-(2-bromophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Br)=NC2
InChIInChI=1S/C15H10Br2N4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)16)10-6-12(17)22-15(10)21(8)13/h2-6H,7H2,1H3
InChIKeyIDNISMFGEJLNFN-UHFFFAOYSA-N
MW438.15 g/mol
LogP4.51
Rot. Bonds1

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

4-bromo-7-(2-bromophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 3044877) has the molecular formula C15H10Br2N4S and a molecular weight of 438.15 g/mol. Its IUPAC name is 4-bromo-7-(2-bromophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4-bromo-7-(2-bromophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID3044877
Molecular FormulaC15H10Br2N4S
Molecular Weight438.15 g/mol
Exact Mass435.90
IUPAC Name4-bromo-7-(2-bromophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Br)=NC2
InChIInChI=1S/C15H10Br2N4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)16)10-6-12(17)22-15(10)21(8)13/h2-6H,7H2,1H3
InChIKeyIDNISMFGEJLNFN-UHFFFAOYSA-N
XLogP4.51
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.15
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(2-bromophenyl)-13-methyl-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-bromo-7-(2-bromophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 3044877) is 4-bromo-7-(2-bromophenyl)-13-methyl-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-bromo-7-(2-bromophenyl)-13-methyl-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-bromo-7-(2-bromophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Br)=NC2.
What is the InChIKey of 4-bromo-7-(2-bromophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is IDNISMFGEJLNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2N4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)16)10-6-12(17)22-15(10)21(8)13/h2-6H,7H2,1H3.
What are the key properties of 4-bromo-7-(2-bromophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4-bromo-7-(2-bromophenyl)-13-methyl-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 438.15 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(2-bromophenyl)-13-methyl-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 3044877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).