4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

C12H6Br2S4 — CID 123311957

IUPAC4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCc1c(Br)sc2c1sc1c3sc(Br)c(C)c3sc21
InChIInChI=1S/C12H6Br2S4/c1-3-5-7(17-11(3)13)9-10(15-5)8-6(16-9)4(2)12(14)18-8/h1-2H3
InChIKeyNLVKPMIWNVYRBT-UHFFFAOYSA-N
MW438.26 g/mol
LogP7.53
Rot. Bonds

About 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 123311957) has the molecular formula C12H6Br2S4 and a molecular weight of 438.26 g/mol. Its IUPAC name is 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

Molecular Properties

Compound Name4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
PubChem CID123311957
Molecular FormulaC12H6Br2S4
Molecular Weight438.26 g/mol
Exact Mass435.77
IUPAC Name4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCc1c(Br)sc2c1sc1c3sc(Br)c(C)c3sc21
InChIInChI=1S/C12H6Br2S4/c1-3-5-7(17-11(3)13)9-10(15-5)8-6(16-9)4(2)12(14)18-8/h1-2H3
InChIKeyNLVKPMIWNVYRBT-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.26
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The IUPAC name of 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 123311957) is 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.
What is the SMILES notation for 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The canonical SMILES for 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is Cc1c(Br)sc2c1sc1c3sc(Br)c(C)c3sc21.
What is the InChIKey of 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The InChIKey is NLVKPMIWNVYRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2S4/c1-3-5-7(17-11(3)13)9-10(15-5)8-6(16-9)4(2)12(14)18-8/h1-2H3.
What are the key properties of 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene has a molecular weight of 438.26 g/mol, XLogP of 7.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibromo-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is sourced from PubChem (CID 123311957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).