2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde

C34H44O2S4 — CID 89017199

IUPAC2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde
SMILESCCCCCCCCc1ccc(Cc2sc3c(C=O)c(Cc4ccc(CCCCCCCC)s4)sc3c2C=O)s1
InChIInChI=1S/C34H44O2S4/c1-3-5-7-9-11-13-15-25-17-19-27(37-25)21-31-29(23-35)33-34(39-31)30(24-36)32(40-33)22-28-20-18-26(38-28)16-14-12-10-8-6-4-2/h17-20,23-24H,3-16,21-22H2,1-2H3
InChIKeyAANOYXZZHKWBKT-UHFFFAOYSA-N
MW612.99 g/mol
LogP11.70
Rot. Bonds20

About 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde

2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde (PubChem CID 89017199) has the molecular formula C34H44O2S4 and a molecular weight of 612.99 g/mol. Its IUPAC name is 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde.

Molecular Properties

Compound Name2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde
PubChem CID89017199
Molecular FormulaC34H44O2S4
Molecular Weight612.99 g/mol
Exact Mass612.22
IUPAC Name2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde
SMILESCCCCCCCCc1ccc(Cc2sc3c(C=O)c(Cc4ccc(CCCCCCCC)s4)sc3c2C=O)s1
InChIInChI=1S/C34H44O2S4/c1-3-5-7-9-11-13-15-25-17-19-27(37-25)21-31-29(23-35)33-34(39-31)30(24-36)32(40-33)22-28-20-18-26(38-28)16-14-12-10-8-6-4-2/h17-20,23-24H,3-16,21-22H2,1-2H3
InChIKeyAANOYXZZHKWBKT-UHFFFAOYSA-N
XLogP11.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.99
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-diheptylthiophene
CID 607114
2-dodecyl-5-ethylthiophene
CID 528251
2-(4-bromobutyl)-5-octylthiophene
CID 132557960
2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene
CID 11049619
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-ethenyl-5-hexylthiophene
CID 102047565
2-tert-butyl-5-decylthiophene
CID 140589356
2-(methylsulfanylmethyl)-5-pentylthiophene
CID 172739134
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
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
(5-decylthiophen-2-yl)-trimethylstannane
CID 140863319
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde?
The IUPAC name of 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde (CID 89017199) is 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde.
What is the SMILES notation for 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde?
The canonical SMILES for 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde is CCCCCCCCc1ccc(Cc2sc3c(C=O)c(Cc4ccc(CCCCCCCC)s4)sc3c2C=O)s1.
What is the InChIKey of 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde?
The InChIKey is AANOYXZZHKWBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O2S4/c1-3-5-7-9-11-13-15-25-17-19-27(37-25)21-31-29(23-35)33-34(39-31)30(24-36)32(40-33)22-28-20-18-26(38-28)16-14-12-10-8-6-4-2/h17-20,23-24H,3-16,21-22H2,1-2H3.
What are the key properties of 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde?
2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde has a molecular weight of 612.99 g/mol, XLogP of 11.70, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(5-octylthiophen-2-yl)methyl]thieno[3,2-b]thiophene-3,6-dicarbaldehyde is sourced from PubChem (CID 89017199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).