5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C53H51N3O3S5 — CID 71613880

IUPAC5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCc1cc(-c2nc3cc4sc(-c5cc(CCCCCC)c(-c6ccc(C=O)s6)s5)nc4cc3s2)sc1-c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H51N3O3S5/c1-5-7-9-11-13-35-29-48(61-50(35)34-15-17-37(18-16-34)56(38-19-23-40(58-3)24-20-38)39-21-25-41(59-4)26-22-39)52-54-43-31-47-44(32-46(43)63-52)55-53(64-47)49-30-36(14-12-10-8-6-2)51(62-49)45-28-27-42(33-57)60-45/h15-33H,5-14H2,1-4H3
InChIKeyXJUVUCMCZCKEFF-UHFFFAOYSA-N
MW938.34 g/mol
LogP17.30
Rot. Bonds20

About 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 71613880) has the molecular formula C53H51N3O3S5 and a molecular weight of 938.34 g/mol. Its IUPAC name is 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID71613880
Molecular FormulaC53H51N3O3S5
Molecular Weight938.34 g/mol
Exact Mass937.25
IUPAC Name5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCc1cc(-c2nc3cc4sc(-c5cc(CCCCCC)c(-c6ccc(C=O)s6)s5)nc4cc3s2)sc1-c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H51N3O3S5/c1-5-7-9-11-13-35-29-48(61-50(35)34-15-17-37(18-16-34)56(38-19-23-40(58-3)24-20-38)39-21-25-41(59-4)26-22-39)52-54-43-31-47-44(32-46(43)63-52)55-53(64-47)49-30-36(14-12-10-8-6-2)51(62-49)45-28-27-42(33-57)60-45/h15-33H,5-14H2,1-4H3
InChIKeyXJUVUCMCZCKEFF-UHFFFAOYSA-N
XLogP17.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.34
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiazol-6-yl)thiophene-2-carbaldehyde
CID 129822768
4-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiazol-6-yl)benzaldehyde
CID 129822786
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
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
6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 139594029
5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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 71697177
5-[5-[5-[1-(4-Methoxyphenyl)-2-phenylindol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 89670070
5-[5-[1-(4-Methoxyphenyl)-2-phenylindol-3-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 118026651
CID 123870364
CID 123870364
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 71613880) is 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is CCCCCCc1cc(-c2nc3cc4sc(-c5cc(CCCCCC)c(-c6ccc(C=O)s6)s5)nc4cc3s2)sc1-c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is XJUVUCMCZCKEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51N3O3S5/c1-5-7-9-11-13-35-29-48(61-50(35)34-15-17-37(18-16-34)56(38-19-23-40(58-3)24-20-38)39-21-25-41(59-4)26-22-39)52-54-43-31-47-44(32-46(43)63-52)55-53(64-47)49-30-36(14-12-10-8-6-2)51(62-49)45-28-27-42(33-57)60-45/h15-33H,5-14H2,1-4H3.
What are the key properties of 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 938.34 g/mol, XLogP of 17.30, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hexyl-5-[6-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 71613880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).