3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene

C35H48S4 — CID 101050196

IUPAC3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene
SMILESCCCCc1ccsc1-c1sc(CCCc2cc(CCCC)c(-c3sccc3CCCC)s2)cc1CCCC
InChIInChI=1S/C35H48S4/c1-5-9-14-26-20-22-36-32(26)34-28(16-11-7-3)24-30(38-34)18-13-19-31-25-29(17-12-8-4)35(39-31)33-27(15-10-6-2)21-23-37-33/h20-25H,5-19H2,1-4H3
InChIKeyDWUHIZRQQRURTR-UHFFFAOYSA-N
MW597.04 g/mol
LogP12.81
Rot. Bonds18

About 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene

3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene (PubChem CID 101050196) has the molecular formula C35H48S4 and a molecular weight of 597.04 g/mol. Its IUPAC name is 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene
PubChem CID101050196
Molecular FormulaC35H48S4
Molecular Weight597.04 g/mol
Exact Mass596.26
IUPAC Name3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene
SMILESCCCCc1ccsc1-c1sc(CCCc2cc(CCCC)c(-c3sccc3CCCC)s2)cc1CCCC
InChIInChI=1S/C35H48S4/c1-5-9-14-26-20-22-36-32(26)34-28(16-11-7-3)24-30(38-34)18-13-19-31-25-29(17-12-8-4)35(39-31)33-27(15-10-6-2)21-23-37-33/h20-25H,5-19H2,1-4H3
InChIKeyDWUHIZRQQRURTR-UHFFFAOYSA-N
XLogP12.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.04
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]propyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 11513597
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
tributyl-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]propyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]stannane
CID 11600630
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 58098266
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole
CID 102341471
3-butyl-2-(3,4-dimethoxyphenyl)thiophene
CID 25132177
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene?
The IUPAC name of 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene (CID 101050196) is 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene.
What is the SMILES notation for 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene?
The canonical SMILES for 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene is CCCCc1ccsc1-c1sc(CCCc2cc(CCCC)c(-c3sccc3CCCC)s2)cc1CCCC.
What is the InChIKey of 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene?
The InChIKey is DWUHIZRQQRURTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48S4/c1-5-9-14-26-20-22-36-32(26)34-28(16-11-7-3)24-30(38-34)18-13-19-31-25-29(17-12-8-4)35(39-31)33-27(15-10-6-2)21-23-37-33/h20-25H,5-19H2,1-4H3.
What are the key properties of 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene?
3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene has a molecular weight of 597.04 g/mol, XLogP of 12.81, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[3-[4-butyl-5-(3-butylthiophen-2-yl)thiophen-2-yl]propyl]-2-(3-butylthiophen-2-yl)thiophene is sourced from PubChem (CID 101050196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).