5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde

C66H82N2O2S8 — CID 134530779

IUPAC5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde
SMILESCCCCCCCCc1cc(C=O)sc1-c1ccc(-c2sc(-c3nc4cc5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(OC)cc8CCCCCCCC)s7)s6)nc5cc4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C66H82N2O2S8/c1-6-10-14-18-22-26-30-45-38-49(44-69)71-61(45)52-34-35-53(72-52)62-46(31-27-23-19-15-11-7-2)39-58(74-62)65-67-50-42-57-51(43-56(50)76-65)68-66(77-57)59-40-47(32-28-24-20-16-12-8-3)63(75-59)54-36-37-55(73-54)64-48(41-60(70-5)78-64)33-29-25-21-17-13-9-4/h34-44H,6-33H2,1-5H3
InChIKeyXBYOQFVBVYKPFJ-UHFFFAOYSA-N
MW1191.93 g/mol
LogP24.71
Rot. Bonds36

About 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde

5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde (PubChem CID 134530779) has the molecular formula C66H82N2O2S8 and a molecular weight of 1191.93 g/mol. Its IUPAC name is 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde
PubChem CID134530779
Molecular FormulaC66H82N2O2S8
Molecular Weight1191.93 g/mol
Exact Mass1190.41
IUPAC Name5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde
SMILESCCCCCCCCc1cc(C=O)sc1-c1ccc(-c2sc(-c3nc4cc5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(OC)cc8CCCCCCCC)s7)s6)nc5cc4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C66H82N2O2S8/c1-6-10-14-18-22-26-30-45-38-49(44-69)71-61(45)52-34-35-53(72-52)62-46(31-27-23-19-15-11-7-2)39-58(74-62)65-67-50-42-57-51(43-56(50)76-65)68-66(77-57)59-40-47(32-28-24-20-16-12-8-3)63(75-59)54-36-37-55(73-54)64-48(41-60(70-5)78-64)33-29-25-21-17-13-9-4/h34-44H,6-33H2,1-5H3
InChIKeyXBYOQFVBVYKPFJ-UHFFFAOYSA-N
XLogP24.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.93
LogP ≤ 524.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde (CID 134530779) is 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde is CCCCCCCCc1cc(C=O)sc1-c1ccc(-c2sc(-c3nc4cc5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(OC)cc8CCCCCCCC)s7)s6)nc5cc4s3)cc2CCCCCCCC)s1.
What is the InChIKey of 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde?
The InChIKey is XBYOQFVBVYKPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H82N2O2S8/c1-6-10-14-18-22-26-30-45-38-49(44-69)71-61(45)52-34-35-53(72-52)62-46(31-27-23-19-15-11-7-2)39-58(74-62)65-67-50-42-57-51(43-56(50)76-65)68-66(77-57)59-40-47(32-28-24-20-16-12-8-3)63(75-59)54-36-37-55(73-54)64-48(41-60(70-5)78-64)33-29-25-21-17-13-9-4/h34-44H,6-33H2,1-5H3.
What are the key properties of 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde?
5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde has a molecular weight of 1191.93 g/mol, XLogP of 24.71, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[2-[5-[5-(5-methoxy-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbaldehyde is sourced from PubChem (CID 134530779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).