2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid

C52H55N3O4S2 — CID 139594031

IUPAC2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCC(CC)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(C=C(C#N)C(=O)O)cc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C52H55N3O4S2/c1-5-9-14-36(7-3)34-58-44-26-22-42(23-27-44)54(43-24-28-45(29-25-43)59-35-37(8-4)15-10-6-2)41-20-18-38(19-21-41)49-32-48-51(61-49)50-47(55(48)40-16-12-11-13-17-40)31-46(60-50)30-39(33-53)52(56)57/h11-13,16-32,36-37H,5-10,14-15,34-35H2,1-4H3,(H,56,57)
InChIKeyUVDJNGHNURGYTJ-UHFFFAOYSA-N
MW850.16 g/mol
LogP15.23
Rot. Bonds21

About 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid

2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid (PubChem CID 139594031) has the molecular formula C52H55N3O4S2 and a molecular weight of 850.16 g/mol. Its IUPAC name is 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid
PubChem CID139594031
Molecular FormulaC52H55N3O4S2
Molecular Weight850.16 g/mol
Exact Mass849.36
IUPAC Name2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCC(CC)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(C=C(C#N)C(=O)O)cc3n4-c3ccccc3)cc2)cc1
InChIInChI=1S/C52H55N3O4S2/c1-5-9-14-36(7-3)34-58-44-26-22-42(23-27-44)54(43-24-28-45(29-25-43)59-35-37(8-4)15-10-6-2)41-20-18-38(19-21-41)49-32-48-51(61-49)50-47(55(48)40-16-12-11-13-17-40)31-46(60-50)30-39(33-53)52(56)57/h11-13,16-32,36-37H,5-10,14-15,34-35H2,1-4H3,(H,56,57)
InChIKeyUVDJNGHNURGYTJ-UHFFFAOYSA-N
XLogP15.23
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.16
LogP ≤ 515.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[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]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 145983223
2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid
CID 123360885
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
(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
3-(5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)thiophen-2-yl)-2-cyanoacrylic acid
CID 129822773
6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 139594029
(E)-2-cyano-3-[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]thiophen-2-yl]prop-2-enoic acid
CID 71697175
(E)-2-cyano-3-[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]thiophen-2-yl]prop-2-enoic acid
CID 71697176
(E)-2-cyano-3-[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]thiophen-2-yl]prop-2-enoic acid
CID 71697262

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid (CID 139594031) is 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid is CCCCC(CC)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(C=C(C#N)C(=O)O)cc3n4-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is UVDJNGHNURGYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N3O4S2/c1-5-9-14-36(7-3)34-58-44-26-22-42(23-27-44)54(43-24-28-45(29-25-43)59-35-37(8-4)15-10-6-2)41-20-18-38(19-21-41)49-32-48-51(61-49)50-47(55(48)40-16-12-11-13-17-40)31-46(60-50)30-39(33-53)52(56)57/h11-13,16-32,36-37H,5-10,14-15,34-35H2,1-4H3,(H,56,57).
What are the key properties of 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid?
2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 850.16 g/mol, XLogP of 15.23, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[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-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 139594031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).