4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole

C42H58S4 — CID 102525236

IUPAC4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole
SMILESCCCCCCc1cc(-c2c3ccsc3c(-c3cc(CCCCCC)c(CCCCCC)s3)c3ccsc23)sc1CCCCCC
InChIInChI=1S/C42H58S4/c1-5-9-13-17-21-31-29-37(45-35(31)23-19-15-11-7-3)39-33-25-27-44-42(33)40(34-26-28-43-41(34)39)38-30-32(22-18-14-10-6-2)36(46-38)24-20-16-12-8-4/h25-30H,5-24H2,1-4H3
InChIKeyUOXHCGIXLGDPQE-UHFFFAOYSA-N
MW691.19 g/mol
LogP16.06
Rot. Bonds22

About 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole

4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole (PubChem CID 102525236) has the molecular formula C42H58S4 and a molecular weight of 691.19 g/mol. Its IUPAC name is 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole
PubChem CID102525236
Molecular FormulaC42H58S4
Molecular Weight691.19 g/mol
Exact Mass690.34
IUPAC Name4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole
SMILESCCCCCCc1cc(-c2c3ccsc3c(-c3cc(CCCCCC)c(CCCCCC)s3)c3ccsc23)sc1CCCCCC
InChIInChI=1S/C42H58S4/c1-5-9-13-17-21-31-29-37(45-35(31)23-19-15-11-7-3)39-33-25-27-44-42(33)40(34-26-28-43-41(34)39)38-30-32(22-18-14-10-6-2)36(46-38)24-20-16-12-8-4/h25-30H,5-24H2,1-4H3
InChIKeyUOXHCGIXLGDPQE-UHFFFAOYSA-N
XLogP16.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.19
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzo[1,2-b:3,4-b':6,5-b'']trithiophene
CID 395542
Naphtho[1,2-b:5,6-b']dithiophene
CID 58434773
2,6-Bis(trimethytin)-4,8-bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene
CID 138112137
2,6-Bis(trimethytin)-4,8-bis(5-(2-ethylhexyl)-4-chlorothiophen-2-yl)benzo(1,2-b:4,5-b')dithiophene
CID 139035173
1,1'-[4,8-Bis[5-(2-hexyldecyl)-2-thienyl]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl]bis[1,1,1-trimethylstannane]
CID 87426092
4,8-Bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-bis(trimethylstannyl)benzo[1,2-b:4,5-b']dithiophene
CID 90187248
4,8-Bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene
CID 139594104
4,5-Diphenylthieno[3,2-e][1]benzothiole
CID 10593431
4,5-Bis(thiophene-2-yl)thieno[3,2-e]benzo[b]thiophene
CID 10665852
3,10,14,21-Tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene
CID 10689358
Benzo(1,2-b:4,5-b')dithiophene
CID 11106168
4,8-Dimethylbenzo[1,2-b:4,5-b']dithiophene
CID 13681816

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole (CID 102525236) is 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole is CCCCCCc1cc(-c2c3ccsc3c(-c3cc(CCCCCC)c(CCCCCC)s3)c3ccsc23)sc1CCCCCC.
What is the InChIKey of 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
The InChIKey is UOXHCGIXLGDPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58S4/c1-5-9-13-17-21-31-29-37(45-35(31)23-19-15-11-7-3)39-33-25-27-44-42(33)40(34-26-28-43-41(34)39)38-30-32(22-18-14-10-6-2)36(46-38)24-20-16-12-8-4/h25-30H,5-24H2,1-4H3.
What are the key properties of 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole has a molecular weight of 691.19 g/mol, XLogP of 16.06, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(4,5-dihexylthiophen-2-yl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 102525236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).