4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole

C45H64S4 — CID 58098925

IUPAC4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole
SMILESCCCCCCCCC(C)Cc1ccc(-c2c(-c3ccc(CC(CCCCCC)CCCCCCCC)s3)c3ccsc3c3sccc23)s1
InChIInChI=1S/C45H64S4/c1-5-8-11-14-16-18-21-34(4)32-36-24-26-40(48-36)42-38-28-30-46-44(38)45-39(29-31-47-45)43(42)41-27-25-37(49-41)33-35(22-19-13-10-7-3)23-20-17-15-12-9-6-2/h24-31,34-35H,5-23,32-33H2,1-4H3
InChIKeyDILZIDRTRGUQNM-UHFFFAOYSA-N
MW733.28 g/mol
LogP17.38
Rot. Bonds25

About 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole

4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole (PubChem CID 58098925) has the molecular formula C45H64S4 and a molecular weight of 733.28 g/mol. Its IUPAC name is 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole.

Molecular Properties

Compound Name4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole
PubChem CID58098925
Molecular FormulaC45H64S4
Molecular Weight733.28 g/mol
Exact Mass732.39
IUPAC Name4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole
SMILESCCCCCCCCC(C)Cc1ccc(-c2c(-c3ccc(CC(CCCCCC)CCCCCCCC)s3)c3ccsc3c3sccc23)s1
InChIInChI=1S/C45H64S4/c1-5-8-11-14-16-18-21-34(4)32-36-24-26-40(48-36)42-38-28-30-46-44(38)45-39(29-31-47-45)43(42)41-27-25-37(49-41)33-35(22-19-13-10-7-3)23-20-17-15-12-9-6-2/h24-31,34-35H,5-23,32-33H2,1-4H3
InChIKeyDILZIDRTRGUQNM-UHFFFAOYSA-N
XLogP17.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.28
LogP ≤ 517.38
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

4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
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-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
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
4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 132557809
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542
2-bromo-3-(2-octyldodecyl)thiophene
CID 67031724
2-bromo-3-(2-hexyldecyl)thiophene
CID 67453822

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole?
The IUPAC name of 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole (CID 58098925) is 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole.
What is the SMILES notation for 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole?
The canonical SMILES for 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole is CCCCCCCCC(C)Cc1ccc(-c2c(-c3ccc(CC(CCCCCC)CCCCCCCC)s3)c3ccsc3c3sccc23)s1.
What is the InChIKey of 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole?
The InChIKey is DILZIDRTRGUQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64S4/c1-5-8-11-14-16-18-21-34(4)32-36-24-26-40(48-36)42-38-28-30-46-44(38)45-39(29-31-47-45)43(42)41-27-25-37(49-41)33-35(22-19-13-10-7-3)23-20-17-15-12-9-6-2/h24-31,34-35H,5-23,32-33H2,1-4H3.
What are the key properties of 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole?
4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole has a molecular weight of 733.28 g/mol, XLogP of 17.38, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole is sourced from PubChem (CID 58098925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).