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

C42H58S4 — CID 127255921

IUPAC4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCCCC(CCCC)Cc1ccc(-c2c3ccsc3c(-c3ccc(CC(CCCC)CCCCCC)s3)c3ccsc23)s1
InChIInChI=1S/C42H58S4/c1-5-9-13-15-19-31(17-11-7-3)29-33-21-23-37(45-33)39-35-25-27-44-42(35)40(36-26-28-43-41(36)39)38-24-22-34(46-38)30-32(18-12-8-4)20-16-14-10-6-2/h21-28,31-32H,5-20,29-30H2,1-4H3
InChIKeyPTCJPNQIROEGSV-UHFFFAOYSA-N
MW691.19 g/mol
LogP16.21
Rot. Bonds22

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

4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole (PubChem CID 127255921) has the molecular formula C42H58S4 and a molecular weight of 691.19 g/mol. Its IUPAC name is 4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
PubChem CID127255921
Molecular FormulaC42H58S4
Molecular Weight691.19 g/mol
Exact Mass690.34
IUPAC Name4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCCCC(CCCC)Cc1ccc(-c2c3ccsc3c(-c3ccc(CC(CCCC)CCCCCC)s3)c3ccsc23)s1
InChIInChI=1S/C42H58S4/c1-5-9-13-15-19-31(17-11-7-3)29-33-21-23-37(45-33)39-35-25-27-44-42(35)40(36-26-28-43-41(36)39)38-24-22-34(46-38)30-32(18-12-8-4)20-16-14-10-6-2/h21-28,31-32H,5-20,29-30H2,1-4H3
InChIKeyPTCJPNQIROEGSV-UHFFFAOYSA-N
XLogP16.21
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 ≤ 516.21
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

4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole
CID 58098925
4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 132557809
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene
CID 58098946
9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
CID 102110756
2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
2-(2-hexyldecyl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 132553170
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
2-(2-butyloctyl)thiophene
CID 66609412
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542
4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 146013143

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole (CID 127255921) is 4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole is CCCCCCC(CCCC)Cc1ccc(-c2c3ccsc3c(-c3ccc(CC(CCCC)CCCCCC)s3)c3ccsc23)s1.
What is the InChIKey of 4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole?
The InChIKey is PTCJPNQIROEGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58S4/c1-5-9-13-15-19-31(17-11-7-3)29-33-21-23-37(45-33)39-35-25-27-44-42(35)40(36-26-28-43-41(36)39)38-24-22-34(46-38)30-32(18-12-8-4)20-16-14-10-6-2/h21-28,31-32H,5-20,29-30H2,1-4H3.
What are the key properties of 4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole?
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole has a molecular weight of 691.19 g/mol, XLogP of 16.21, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 127255921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).