3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene

C40H40S5 — CID 59489217

IUPAC3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccc34)s2)s1
InChIInChI=1S/C40H40S5/c1-3-5-7-9-11-29-15-19-35(41-29)37-23-21-33(43-37)27-13-17-31-32-18-14-28(26-40(32)45-39(31)25-27)34-22-24-38(44-34)36-20-16-30(42-36)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyFPTGUULNUWDBOA-UHFFFAOYSA-N
MW681.10 g/mol
LogP15.21
Rot. Bonds14

About 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene

3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene (PubChem CID 59489217) has the molecular formula C40H40S5 and a molecular weight of 681.10 g/mol. Its IUPAC name is 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene.

Molecular Properties

Compound Name3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
PubChem CID59489217
Molecular FormulaC40H40S5
Molecular Weight681.10 g/mol
Exact Mass680.17
IUPAC Name3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccc34)s2)s1
InChIInChI=1S/C40H40S5/c1-3-5-7-9-11-29-15-19-35(41-29)37-23-21-33(43-37)27-13-17-31-32-18-14-28(26-40(32)45-39(31)25-27)34-22-24-38(44-34)36-20-16-30(42-36)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyFPTGUULNUWDBOA-UHFFFAOYSA-N
XLogP15.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149902
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049074
6,17-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285666
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
5,17-bis(5-octylthiophen-2-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 118288601
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
N-(4-tert-butylphenyl)-4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]-N-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]aniline
CID 58825538

Frequently Asked Questions

What is the IUPAC name of 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene?
The IUPAC name of 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene (CID 59489217) is 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene.
What is the SMILES notation for 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene?
The canonical SMILES for 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene is CCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccc34)s2)s1.
What is the InChIKey of 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene?
The InChIKey is FPTGUULNUWDBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40S5/c1-3-5-7-9-11-29-15-19-35(41-29)37-23-21-33(43-37)27-13-17-31-32-18-14-28(26-40(32)45-39(31)25-27)34-22-24-38(44-34)36-20-16-30(42-36)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3.
What are the key properties of 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene?
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene has a molecular weight of 681.10 g/mol, XLogP of 15.21, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene is sourced from PubChem (CID 59489217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).