5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde

C63H83N3O3S4 — CID 139260705

IUPAC5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3cc(CCCCCCCC)c(-c4nc5sc(-c6sc(C=O)cc6CCCCCCCC)nc5s4)s3)cc2)cc1
InChIInChI=1S/C63H83N3O3S4/c1-5-9-13-17-21-25-29-49-45-56(47-67)70-58(49)60-64-62-63(72-60)65-61(73-62)59-50(30-26-22-18-14-10-6-2)46-57(71-59)48-31-33-51(34-32-48)66(52-35-39-54(40-36-52)68-43-27-23-19-15-11-7-3)53-37-41-55(42-38-53)69-44-28-24-20-16-12-8-4/h31-42,45-47H,5-30,43-44H2,1-4H3
InChIKeyDICBZKSTJRHZKX-UHFFFAOYSA-N
MW1058.64 g/mol
LogP21.44
Rot. Bonds37

About 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde

5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde (PubChem CID 139260705) has the molecular formula C63H83N3O3S4 and a molecular weight of 1058.64 g/mol. Its IUPAC name is 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
PubChem CID139260705
Molecular FormulaC63H83N3O3S4
Molecular Weight1058.64 g/mol
Exact Mass1057.53
IUPAC Name5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3cc(CCCCCCCC)c(-c4nc5sc(-c6sc(C=O)cc6CCCCCCCC)nc5s4)s3)cc2)cc1
InChIInChI=1S/C63H83N3O3S4/c1-5-9-13-17-21-25-29-49-45-56(47-67)70-58(49)60-64-62-63(72-60)65-61(73-62)59-50(30-26-22-18-14-10-6-2)46-57(71-59)48-31-33-51(34-32-48)66(52-35-39-54(40-36-52)68-43-27-23-19-15-11-7-3)53-37-41-55(42-38-53)69-44-28-24-20-16-12-8-4/h31-42,45-47H,5-30,43-44H2,1-4H3
InChIKeyDICBZKSTJRHZKX-UHFFFAOYSA-N
XLogP21.44
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.64
LogP ≤ 521.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201182
(E)-2-cyano-3-[5-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201183
(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102201184
5-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
CID 139260703
5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
CID 139260704
6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 139594029
Dimethyl 4,4'-(thiazolo[5,4-d]thiazole-2,5-diylbis(4-((2-decyltetradecyl)oxy)thiophene-5,2-diyl))dibenzoate
CID 176509211
5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophene-2-carbaldehyde
CID 71697261
10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 88533449
10-[4-(4-hexoxy-N-[(1Z,3E)-1-hexoxyhexa-1,3,5-trien-3-yl]anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 144118468
4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 71613486
5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 71613685

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde (CID 139260705) is 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3cc(CCCCCCCC)c(-c4nc5sc(-c6sc(C=O)cc6CCCCCCCC)nc5s4)s3)cc2)cc1.
What is the InChIKey of 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde?
The InChIKey is DICBZKSTJRHZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H83N3O3S4/c1-5-9-13-17-21-25-29-49-45-56(47-67)70-58(49)60-64-62-63(72-60)65-61(73-62)59-50(30-26-22-18-14-10-6-2)46-57(71-59)48-31-33-51(34-32-48)66(52-35-39-54(40-36-52)68-43-27-23-19-15-11-7-3)53-37-41-55(42-38-53)69-44-28-24-20-16-12-8-4/h31-42,45-47H,5-30,43-44H2,1-4H3.
What are the key properties of 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde?
5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde has a molecular weight of 1058.64 g/mol, XLogP of 21.44, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde is sourced from PubChem (CID 139260705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).