3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole

C56H24Br6I2S12 — CID 161283514

IUPAC3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole
SMILESCc1ccc2c(c1)sc1c(Br)c(-c3sc4c(Br)c(-c5sc6c(sc7cc(C)ccc76)c5Br)sc4c3Br)sc12.Cc1ccc2c(c1)sc1c(I)c(-c3sc4c(Br)c(-c5sc6c(sc7cc(C)ccc76)c5I)sc4c3Br)sc12
InChIInChI=1S/C28H12Br4S6.C28H12Br2I2S6/c1-9-3-5-11-13(7-9)33-21-15(29)23(35-19(11)21)25-17(31)27-28(37-25)18(32)26(38-27)24-16(30)22-20(36-24)12-6-4-10(2)8-14(12)34-22;1-9-3-5-11-13(7-9)33-25-17(31)27(35-19(11)25)23-15(29)21-22(37-23)16(30)24(38-21)28-18(32)26-20(36-28)12-6-4-10(2)8-14(12)34-26/h2*3-8H,1-2H3
InChIKeyVFKHEYDPGHFXDR-UHFFFAOYSA-N
MW1814.84 g/mol
LogP29.33
Rot. Bonds4

About 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole

3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole (PubChem CID 161283514) has the molecular formula C56H24Br6I2S12 and a molecular weight of 1814.84 g/mol. Its IUPAC name is 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole.

Molecular Properties

Compound Name3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole
PubChem CID161283514
Molecular FormulaC56H24Br6I2S12
Molecular Weight1814.84 g/mol
Exact Mass1807.17
IUPAC Name3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole
SMILESCc1ccc2c(c1)sc1c(Br)c(-c3sc4c(Br)c(-c5sc6c(sc7cc(C)ccc76)c5Br)sc4c3Br)sc12.Cc1ccc2c(c1)sc1c(I)c(-c3sc4c(Br)c(-c5sc6c(sc7cc(C)ccc76)c5I)sc4c3Br)sc12
InChIInChI=1S/C28H12Br4S6.C28H12Br2I2S6/c1-9-3-5-11-13(7-9)33-21-15(29)23(35-19(11)21)25-17(31)27-28(37-25)18(32)26(38-27)24-16(30)22-20(36-24)12-6-4-10(2)8-14(12)34-22;1-9-3-5-11-13(7-9)33-25-17(31)27(35-19(11)25)23-15(29)21-22(37-23)16(30)24(38-21)28-18(32)26-20(36-28)12-6-4-10(2)8-14(12)34-26/h2*3-8H,1-2H3
InChIKeyVFKHEYDPGHFXDR-UHFFFAOYSA-N
XLogP29.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.84
LogP ≤ 529.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole with MolForge

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Related Compounds

7,16-dibromo-6,15-bis(3-iodo-6-methyl-1-benzothiophen-2-yl)-9,18-dioxa-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58339955
2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol
CID 118011779
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
CID 118333927
7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 143875532
3,6-dibromo-2,5-bis[6-bromo-2-(6-methylnaphthalen-2-yl)thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
CID 58340032
4-bromo-5-[7,16-dibromo-15-[3-bromo-5-(dimethylamino)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-N,N-dimethylthiophen-2-amine
CID 58339977
4-fluoro-3,7-dimethyldibenzothiophene
CID 146657158
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
5,12-dibromo-4,11-bis[3-bromo-5-(4-methylphenyl)thiophen-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 58339775
7,19-dimethyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 156529970
5,12-diiodo-4,11-bis(6-iodo-2-methylthieno[3,2-b]thiophen-5-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58339890
7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333899

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole?
The IUPAC name of 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole (CID 161283514) is 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole.
What is the SMILES notation for 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole?
The canonical SMILES for 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole is Cc1ccc2c(c1)sc1c(Br)c(-c3sc4c(Br)c(-c5sc6c(sc7cc(C)ccc76)c5Br)sc4c3Br)sc12.Cc1ccc2c(c1)sc1c(I)c(-c3sc4c(Br)c(-c5sc6c(sc7cc(C)ccc76)c5I)sc4c3Br)sc12.
What is the InChIKey of 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole?
The InChIKey is VFKHEYDPGHFXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12Br4S6.C28H12Br2I2S6/c1-9-3-5-11-13(7-9)33-21-15(29)23(35-19(11)21)25-17(31)27-28(37-25)18(32)26(38-27)24-16(30)22-20(36-24)12-6-4-10(2)8-14(12)34-22;1-9-3-5-11-13(7-9)33-25-17(31)27(35-19(11)25)23-15(29)21-22(37-23)16(30)24(38-21)28-18(32)26-20(36-28)12-6-4-10(2)8-14(12)34-26/h2*3-8H,1-2H3.
What are the key properties of 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole?
3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole has a molecular weight of 1814.84 g/mol, XLogP of 29.33, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole is sourced from PubChem (CID 161283514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).