methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate

C54H53FO4S4 — CID 118314876

IUPACmethyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate
SMILESCCCCCCCCc1ccc(-c2c3cc(-c4sc(-c5ccccc5)c5c(F)c(C(=O)OC)sc45)sc3c(-c3occc3CCCCCCCC)c3cc(-c4ccccc4)sc23)o1
InChIInChI=1S/C54H53FO4S4/c1-4-6-8-10-12-16-24-35-30-31-58-47(35)44-39-32-41(34-22-17-14-18-23-34)60-49(39)43(40-29-28-37(59-40)27-21-13-11-9-7-5-2)38-33-42(61-50(38)44)51-52-45(46(55)53(63-52)54(56)57-3)48(62-51)36-25-19-15-20-26-36/h14-15,17-20,22-23,25-26,28-33H,4-13,16,21,24,27H2,1-3H3
InChIKeySJRWURSWDJTMFL-UHFFFAOYSA-N
MW913.28 g/mol
LogP18.64
Rot. Bonds20

About methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate

methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate (PubChem CID 118314876) has the molecular formula C54H53FO4S4 and a molecular weight of 913.28 g/mol. Its IUPAC name is methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate
PubChem CID118314876
Molecular FormulaC54H53FO4S4
Molecular Weight913.28 g/mol
Exact Mass912.28
IUPAC Namemethyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate
SMILESCCCCCCCCc1ccc(-c2c3cc(-c4sc(-c5ccccc5)c5c(F)c(C(=O)OC)sc45)sc3c(-c3occc3CCCCCCCC)c3cc(-c4ccccc4)sc23)o1
InChIInChI=1S/C54H53FO4S4/c1-4-6-8-10-12-16-24-35-30-31-58-47(35)44-39-32-41(34-22-17-14-18-23-34)60-49(39)43(40-29-28-37(59-40)27-21-13-11-9-7-5-2)38-33-42(61-50(38)44)51-52-45(46(55)53(63-52)54(56)57-3)48(62-51)36-25-19-15-20-26-36/h14-15,17-20,22-23,25-26,28-33H,4-13,16,21,24,27H2,1-3H3
InChIKeySJRWURSWDJTMFL-UHFFFAOYSA-N
XLogP18.64
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.28
LogP ≤ 518.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 5-[5-[3-[2-[6-[5-(5-acetyloxythiophen-2-yl)-4-(2-methoxy-2-oxoethyl)thiophen-2-yl]-2-ethyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophen-6-yl]-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophene-2-carboxylate
CID 178340195
methyl 5-[5-[(1S,2S)-20-[5-(5-acetyloxythiophen-2-yl)-4-(2-methoxy-2-oxoethyl)thiophen-2-yl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaen-6-yl]-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophene-2-carboxylate
CID 178340196
Octyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136884
Octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 89136894
Ethyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136930
Ethyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 89136931
Dodecyl 4-(2,12-diethoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136959
Ethyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136960
Dodecyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136961
Octyl 4-(2,12-didodecoxy-17-methyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89136962
Dodecyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 89136968
(5-Ethoxy-5-oxopentyl) 6-[6-[2-(4-fluorobenzoyl)-6-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophen-4-yl]-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 89253991

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
The IUPAC name of methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate (CID 118314876) is methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate is CCCCCCCCc1ccc(-c2c3cc(-c4sc(-c5ccccc5)c5c(F)c(C(=O)OC)sc45)sc3c(-c3occc3CCCCCCCC)c3cc(-c4ccccc4)sc23)o1.
What is the InChIKey of methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
The InChIKey is SJRWURSWDJTMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53FO4S4/c1-4-6-8-10-12-16-24-35-30-31-58-47(35)44-39-32-41(34-22-17-14-18-23-34)60-49(39)43(40-29-28-37(59-40)27-21-13-11-9-7-5-2)38-33-42(61-50(38)44)51-52-45(46(55)53(63-52)54(56)57-3)48(62-51)36-25-19-15-20-26-36/h14-15,17-20,22-23,25-26,28-33H,4-13,16,21,24,27H2,1-3H3.
What are the key properties of methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate?
methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 913.28 g/mol, XLogP of 18.64, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 118314876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).