5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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

C90H118N2O2S10 — CID 134530777

IUPAC5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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(-c3nc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(OC)cc8CCCCCCCC)s7)s6)nc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C90H118N2O2S10/c1-10-18-24-28-32-36-42-63-56-69(60-93)97-83(63)72-50-51-73(98-72)84-64(43-37-33-29-25-19-11-2)57-76(100-84)89-91-81-79(70-48-46-67(95-70)54-61(16-7)40-22-14-5)88-82(80(87(81)103-89)71-49-47-68(96-71)55-62(17-8)41-23-15-6)92-90(104-88)77-58-65(44-38-34-30-26-20-12-3)85(101-77)74-52-53-75(99-74)86-66(59-78(94-9)102-86)45-39-35-31-27-21-13-4/h46-53,56-62H,10-45,54-55H2,1-9H3
InChIKeyRMDCIVAVMDDFBO-UHFFFAOYSA-N
MW1580.62 g/mol
LogP33.68
Rot. Bonds50

About 5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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 134530777) has the molecular formula C90H118N2O2S10 and a molecular weight of 1580.62 g/mol. Its IUPAC name is 5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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 CID134530777
Molecular FormulaC90H118N2O2S10
Molecular Weight1580.62 g/mol
Exact Mass1578.64
IUPAC Name5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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(-c3nc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(OC)cc8CCCCCCCC)s7)s6)nc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C90H118N2O2S10/c1-10-18-24-28-32-36-42-63-56-69(60-93)97-83(63)72-50-51-73(98-72)84-64(43-37-33-29-25-19-11-2)57-76(100-84)89-91-81-79(70-48-46-67(95-70)54-61(16-7)40-22-14-5)88-82(80(87(81)103-89)71-49-47-68(96-71)55-62(17-8)41-23-15-6)92-90(104-88)77-58-65(44-38-34-30-26-20-12-3)85(101-77)74-52-53-75(99-74)86-66(59-78(94-9)102-86)45-39-35-31-27-21-13-4/h46-53,56-62H,10-45,54-55H2,1-9H3
InChIKeyRMDCIVAVMDDFBO-UHFFFAOYSA-N
XLogP33.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.62
LogP ≤ 533.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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 134530777) is 5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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(-c3nc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(OC)cc8CCCCCCCC)s7)s6)nc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1.
What is the InChIKey of 5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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 RMDCIVAVMDDFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H118N2O2S10/c1-10-18-24-28-32-36-42-63-56-69(60-93)97-83(63)72-50-51-73(98-72)84-64(43-37-33-29-25-19-11-2)57-76(100-84)89-91-81-79(70-48-46-67(95-70)54-61(16-7)40-22-14-5)88-82(80(87(81)103-89)71-49-47-68(96-71)55-62(17-8)41-23-15-6)92-90(104-88)77-58-65(44-38-34-30-26-20-12-3)85(101-77)74-52-53-75(99-74)86-66(59-78(94-9)102-86)45-39-35-31-27-21-13-4/h46-53,56-62H,10-45,54-55H2,1-9H3.
What are the key properties of 5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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 1580.62 g/mol, XLogP of 33.68, 50 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-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 134530777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).