10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C49H54N2O3S2 — CID 139594029

IUPAC10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCC(CC)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(C=O)cc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H54N2O3S2/c1-5-9-14-35(7-3)33-53-42-26-22-40(23-27-42)50(41-24-28-43(29-25-41)54-34-36(8-4)15-10-6-2)39-20-18-37(19-21-39)47-31-46-49(56-47)48-45(30-44(32-52)55-48)51(46)38-16-12-11-13-17-38/h11-13,16-32,35-36H,5-10,14-15,33-34H2,1-4H3
InChIKeyPLFNWEFXVDJNOB-UHFFFAOYSA-N
MW783.12 g/mol
LogP15.05
Rot. Bonds20

About 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 139594029) has the molecular formula C49H54N2O3S2 and a molecular weight of 783.12 g/mol. Its IUPAC name is 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
PubChem CID139594029
Molecular FormulaC49H54N2O3S2
Molecular Weight783.12 g/mol
Exact Mass782.36
IUPAC Name10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCC(CC)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(C=O)cc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H54N2O3S2/c1-5-9-14-35(7-3)33-53-42-26-22-40(23-27-42)50(41-24-28-43(29-25-41)54-34-36(8-4)15-10-6-2)39-20-18-37(19-21-39)47-31-46-49(56-47)48-45(30-44(32-52)55-48)51(46)38-16-12-11-13-17-38/h11-13,16-32,35-36H,5-10,14-15,33-34H2,1-4H3
InChIKeyPLFNWEFXVDJNOB-UHFFFAOYSA-N
XLogP15.05
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.12
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde with MolForge

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Related Compounds

5-[7-Tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde
CID 118713193
(4-Cyano-3,5-difluorophenyl) 11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4-carboxylate
CID 172624836
3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 178132393
7-(4-tert-butylphenyl)-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
CID 90890940
5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiazol-6-yl)thiophene-2-carbaldehyde
CID 129822768
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
3-(6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-cyanoacrylic acid
CID 139594031
5-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-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 71697077
5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-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 71697078
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

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The IUPAC name of 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 139594029) is 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.
What is the SMILES notation for 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The canonical SMILES for 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is CCCCC(CC)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(C=O)cc3n4-c3ccccc3)cc2)cc1.
What is the InChIKey of 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The InChIKey is PLFNWEFXVDJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2O3S2/c1-5-9-14-35(7-3)33-53-42-26-22-40(23-27-42)50(41-24-28-43(29-25-41)54-34-36(8-4)15-10-6-2)39-20-18-37(19-21-39)47-31-46-49(56-47)48-45(30-44(32-52)55-48)51(46)38-16-12-11-13-17-38/h11-13,16-32,35-36H,5-10,14-15,33-34H2,1-4H3.
What are the key properties of 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 783.12 g/mol, XLogP of 15.05, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 139594029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).