[4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone

C41H48O3S4 — CID 58568484

IUPAC[4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone
SMILESCCCCCCCCOc1c2cc(-c3sc(C)c4cc(C(=O)c5ccccc5)sc34)sc2c(OCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C41H48O3S4/c1-5-7-9-11-13-18-22-43-36-31-24-27(3)45-38(31)37(44-23-19-14-12-10-8-6-2)32-26-34(48-39(32)36)41-40-30(28(4)46-41)25-33(47-40)35(42)29-20-16-15-17-21-29/h15-17,20-21,24-26H,5-14,18-19,22-23H2,1-4H3
InChIKeyQGWABRYNAJILBQ-UHFFFAOYSA-N
MW717.10 g/mol
LogP14.39
Rot. Bonds19

About [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone

[4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone (PubChem CID 58568484) has the molecular formula C41H48O3S4 and a molecular weight of 717.10 g/mol. Its IUPAC name is [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone
PubChem CID58568484
Molecular FormulaC41H48O3S4
Molecular Weight717.10 g/mol
Exact Mass716.25
IUPAC Name[4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone
SMILESCCCCCCCCOc1c2cc(-c3sc(C)c4cc(C(=O)c5ccccc5)sc34)sc2c(OCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C41H48O3S4/c1-5-7-9-11-13-18-22-43-36-31-24-27(3)45-38(31)37(44-23-19-14-12-10-8-6-2)32-26-34(48-39(32)36)41-40-30(28(4)46-41)25-33(47-40)35(42)29-20-16-15-17-21-29/h15-17,20-21,24-26H,5-14,18-19,22-23H2,1-4H3
InChIKeyQGWABRYNAJILBQ-UHFFFAOYSA-N
XLogP14.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.10
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 70957869
dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136921
(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone
CID 90306880
[5-[5-[5-[5-[5-[5-(3,4,5-trihexadecoxybenzoyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-(3,4,5-trihexadecoxyphenyl)methanone
CID 101419727
4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
CID 118459265
1-[4-methyl-6-[7-methyl-4,5-bis(4-methylphenyl)thieno[3,2-g][1]benzothiol-2-yl]thieno[3,4-b]thiophen-2-yl]ethanone
CID 122576725
octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136926
2-ethylhexyl 6-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(2-ethylhexoxycarbonyl)thieno[2,3-c]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 134599312
4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole
CID 90206815
2,12-diethoxy-7-methyl-17-(4-methyl-2-octoxythieno[3,4-b]thiophen-6-yl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
CID 58568475
octyl 6-[6-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-hexoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344773
(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406

Frequently Asked Questions

What is the IUPAC name of [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone?
The IUPAC name of [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone (CID 58568484) is [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone?
The canonical SMILES for [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone is CCCCCCCCOc1c2cc(-c3sc(C)c4cc(C(=O)c5ccccc5)sc34)sc2c(OCCCCCCCC)c2cc(C)sc12.
What is the InChIKey of [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone?
The InChIKey is QGWABRYNAJILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O3S4/c1-5-7-9-11-13-18-22-43-36-31-24-27(3)45-38(31)37(44-23-19-14-12-10-8-6-2)32-26-34(48-39(32)36)41-40-30(28(4)46-41)25-33(47-40)35(42)29-20-16-15-17-21-29/h15-17,20-21,24-26H,5-14,18-19,22-23H2,1-4H3.
What are the key properties of [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone?
[4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone has a molecular weight of 717.10 g/mol, XLogP of 14.39, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[3,4-b]thiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 58568484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).