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

C20H8Br2I2S6 — CID 58339830

IUPAC5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCc1cc(I)c(-c2sc3c(sc4c5sc(-c6sc(C)cc6I)c(Br)c5sc34)c2Br)s1
InChIInChI=1S/C20H8Br2I2S6/c1-5-3-7(23)11(25-5)13-9(21)15-17(27-13)19-20(29-15)18-16(30-19)10(22)14(28-18)12-8(24)4-6(2)26-12/h3-4H,1-2H3
InChIKeyVVSURADYESKBBA-UHFFFAOYSA-N
MW854.30 g/mol
LogP12.20
Rot. Bonds2

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

5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 58339830) has the molecular formula C20H8Br2I2S6 and a molecular weight of 854.30 g/mol. Its IUPAC name is 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-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 Name5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
PubChem CID58339830
Molecular FormulaC20H8Br2I2S6
Molecular Weight854.30 g/mol
Exact Mass851.54
IUPAC Name5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCc1cc(I)c(-c2sc3c(sc4c5sc(-c6sc(C)cc6I)c(Br)c5sc34)c2Br)s1
InChIInChI=1S/C20H8Br2I2S6/c1-5-3-7(23)11(25-5)13-9(21)15-17(27-13)19-20(29-15)18-16(30-19)10(22)14(28-18)12-8(24)4-6(2)26-12/h3-4H,1-2H3
InChIKeyVVSURADYESKBBA-UHFFFAOYSA-N
XLogP12.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.30
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene 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 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-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 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 58339830) is 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-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 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-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 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is Cc1cc(I)c(-c2sc3c(sc4c5sc(-c6sc(C)cc6I)c(Br)c5sc34)c2Br)s1.
What is the InChIKey of 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-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 VVSURADYESKBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Br2I2S6/c1-5-3-7(23)11(25-5)13-9(21)15-17(27-13)19-20(29-15)18-16(30-19)10(22)14(28-18)12-8(24)4-6(2)26-12/h3-4H,1-2H3.
What are the key properties of 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-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 854.30 g/mol, XLogP of 12.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dibromo-4,11-bis(3-iodo-5-methylthiophen-2-yl)-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 58339830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).