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

C40H20Br4S6 — CID 58340032

IUPAC3,6-dibromo-2,5-bis[6-bromo-2-(6-methylnaphthalen-2-yl)thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
SMILESCc1ccc2cc(-c3cc4sc(-c5sc6c(Br)c(-c7sc8cc(-c9ccc%10cc(C)ccc%10c9)sc8c7Br)sc6c5Br)c(Br)c4s3)ccc2c1
InChIInChI=1S/C40H20Br4S6/c1-17-3-5-21-13-23(9-7-19(21)11-17)25-15-27-33(45-25)29(41)35(47-27)37-31(43)39-40(49-37)32(44)38(50-39)36-30(42)34-28(48-36)16-26(46-34)24-10-8-20-12-18(2)4-6-22(20)14-24/h3-16H,1-2H3
InChIKeyGTPOHSLRJKYNNV-UHFFFAOYSA-N
MW1012.62 g/mol
LogP18.16
Rot. Bonds4

About 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

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 (PubChem CID 58340032) has the molecular formula C40H20Br4S6 and a molecular weight of 1012.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-dibromo-2,5-bis[6-bromo-2-(6-methylnaphthalen-2-yl)thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
PubChem CID58340032
Molecular FormulaC40H20Br4S6
Molecular Weight1012.62 g/mol
Exact Mass1007.66
IUPAC Name3,6-dibromo-2,5-bis[6-bromo-2-(6-methylnaphthalen-2-yl)thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
SMILESCc1ccc2cc(-c3cc4sc(-c5sc6c(Br)c(-c7sc8cc(-c9ccc%10cc(C)ccc%10c9)sc8c7Br)sc6c5Br)c(Br)c4s3)ccc2c1
InChIInChI=1S/C40H20Br4S6/c1-17-3-5-21-13-23(9-7-19(21)11-17)25-15-27-33(45-25)29(41)35(47-27)37-31(43)39-40(49-37)32(44)38(50-39)36-30(42)34-28(48-36)16-26(46-34)24-10-8-20-12-18(2)4-6-22(20)14-24/h3-16H,1-2H3
InChIKeyGTPOHSLRJKYNNV-UHFFFAOYSA-N
XLogP18.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.62
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-methyl-6-(6-methylnaphthalen-2-yl)anthracene
CID 140780842
6-bromo-5-[3,6-dibromo-5-[6-bromo-2-(dimethylamino)thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dimethylthieno[3,2-b]thiophen-2-amine
CID 58339988
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
2,7-bis[4-(4-methylphenyl)phenyl]-[1]benzothiolo[7,6-g][1]benzothiole
CID 156519942
2-methyl-6-[3-(6-methylnaphthalen-2-yl)phenyl]naphthalene
CID 58943209
4-methyl-2-(7-methylnaphthalen-2-yl)thiophene
CID 70851584
2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene
CID 58876218
2,9-dimethylpentacene
CID 11460950
3-bromo-2-methyl-5-(4-methylphenyl)thiophene
CID 101058493
methane;2-methyl-6-phenylnaphthalene
CID 144703390
2-(4-methoxyphenyl)-6-methylnaphthalene
CID 15099897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2cc(-c3cc4sc(-c5sc6c(Br)c(-c7sc8cc(-c9ccc%10cc(C)ccc%10c9)sc8c7Br)sc6c5Br)c(Br)c4s3)ccc2c1.
What is the InChIKey of 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?
The InChIKey is GTPOHSLRJKYNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20Br4S6/c1-17-3-5-21-13-23(9-7-19(21)11-17)25-15-27-33(45-25)29(41)35(47-27)37-31(43)39-40(49-37)32(44)38(50-39)36-30(42)34-28(48-36)16-26(46-34)24-10-8-20-12-18(2)4-6-22(20)14-24/h3-16H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1012.62 g/mol, XLogP of 18.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58340032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).