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

C55H67N3O3S4 — CID 139260704

IUPAC5-[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
SMILESCCCCCCCCc1cc(C=O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccc(OCCCC)cc5)c5ccc(OCCCC)cc5)cc4)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C55H67N3O3S4/c1-5-9-13-15-17-19-21-41-37-48(39-59)62-50(41)52-56-54-55(64-52)57-53(65-54)51-42(22-20-18-16-14-10-6-2)38-49(63-51)40-23-25-43(26-24-40)58(44-27-31-46(32-28-44)60-35-11-7-3)45-29-33-47(34-30-45)61-36-12-8-4/h23-34,37-39H,5-22,35-36H2,1-4H3
InChIKeyFPKDDJLJJNRCAW-UHFFFAOYSA-N
MW946.43 g/mol
LogP18.32
Rot. Bonds29

About 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

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 (PubChem CID 139260704) has the molecular formula C55H67N3O3S4 and a molecular weight of 946.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID139260704
Molecular FormulaC55H67N3O3S4
Molecular Weight946.43 g/mol
Exact Mass945.41
IUPAC Name5-[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
SMILESCCCCCCCCc1cc(C=O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccc(OCCCC)cc5)c5ccc(OCCCC)cc5)cc4)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C55H67N3O3S4/c1-5-9-13-15-17-19-21-41-37-48(39-59)62-50(41)52-56-54-55(64-52)57-53(65-54)51-42(22-20-18-16-14-10-6-2)38-49(63-51)40-23-25-43(26-24-40)58(44-27-31-46(32-28-44)60-35-11-7-3)45-29-33-47(34-30-45)61-36-12-8-4/h23-34,37-39H,5-22,35-36H2,1-4H3
InChIKeyFPKDDJLJJNRCAW-UHFFFAOYSA-N
XLogP18.32
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.43
LogP ≤ 518.32
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'}

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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-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
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1cc(C=O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccc(OCCCC)cc5)c5ccc(OCCCC)cc5)cc4)cc3CCCCCCCC)nc2s1.
What is the InChIKey of 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?
The InChIKey is FPKDDJLJJNRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67N3O3S4/c1-5-9-13-15-17-19-21-41-37-48(39-59)62-50(41)52-56-54-55(64-52)57-53(65-54)51-42(22-20-18-16-14-10-6-2)38-49(63-51)40-23-25-43(26-24-40)58(44-27-31-46(32-28-44)60-35-11-7-3)45-29-33-47(34-30-45)61-36-12-8-4/h23-34,37-39H,5-22,35-36H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 946.43 g/mol, XLogP of 18.32, 29 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-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 is sourced from PubChem (CID 139260704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).