(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C65H78N4O5S2 — CID 177464744

IUPAC(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(/C=C(/C#N)C(=O)O)sc2-c2sc(-c3ccc(-c4ccc(N(c5ccc(OCCCCCC)cc5)c5ccc(OCCCCCC)cc5)cc4)c4nonc34)cc21
InChIInChI=1S/C65H78N4O5S2/c1-5-9-13-17-19-21-39-65(40-22-20-18-14-10-6-2)57-44-54(43-48(46-66)64(70)71)75-62(57)63-58(65)45-59(76-63)56-38-37-55(60-61(56)68-74-67-60)47-25-27-49(28-26-47)69(50-29-33-52(34-30-50)72-41-23-15-11-7-3)51-31-35-53(36-32-51)73-42-24-16-12-8-4/h25-38,43-45H,5-24,39-42H2,1-4H3,(H,70,71)/b48-43-
InChIKeyYKZTYFPWSDLOST-HKTXRNFJSA-N
MW1059.50 g/mol
LogP19.83
Rot. Bonds33

About (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 177464744) has the molecular formula C65H78N4O5S2 and a molecular weight of 1059.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
PubChem CID177464744
Molecular FormulaC65H78N4O5S2
Molecular Weight1059.50 g/mol
Exact Mass1058.54
IUPAC Name(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(/C=C(/C#N)C(=O)O)sc2-c2sc(-c3ccc(-c4ccc(N(c5ccc(OCCCCCC)cc5)c5ccc(OCCCCCC)cc5)cc4)c4nonc34)cc21
InChIInChI=1S/C65H78N4O5S2/c1-5-9-13-17-19-21-39-65(40-22-20-18-14-10-6-2)57-44-54(43-48(46-66)64(70)71)75-62(57)63-58(65)45-59(76-63)56-38-37-55(60-61(56)68-74-67-60)47-25-27-49(28-26-47)69(50-29-33-52(34-30-50)72-41-23-15-11-7-3)51-31-35-53(36-32-51)73-42-24-16-12-8-4/h25-38,43-45H,5-24,39-42H2,1-4H3,(H,70,71)/b48-43-
InChIKeyYKZTYFPWSDLOST-HKTXRNFJSA-N
XLogP19.83
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.50
LogP ≤ 519.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[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

(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177471061
(Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177499590
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 123565024
(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 177411491
(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 118283089
2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
CID 123193452
(E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 102487754
(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
CID 177424882
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
CID 123163061
(Z)-3-[5-[5-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-2-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-hexylimidazol-4-yl]thiophen-3-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838913

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 177464744) is (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[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 (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CCCCCCCCC1(CCCCCCCC)c2cc(/C=C(/C#N)C(=O)O)sc2-c2sc(-c3ccc(-c4ccc(N(c5ccc(OCCCCCC)cc5)c5ccc(OCCCCCC)cc5)cc4)c4nonc34)cc21.
What is the InChIKey of (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is YKZTYFPWSDLOST-HKTXRNFJSA-N. The full InChI is InChI=1S/C65H78N4O5S2/c1-5-9-13-17-19-21-39-65(40-22-20-18-14-10-6-2)57-44-54(43-48(46-66)64(70)71)75-62(57)63-58(65)45-59(76-63)56-38-37-55(60-61(56)68-74-67-60)47-25-27-49(28-26-47)69(50-29-33-52(34-30-50)72-41-23-15-11-7-3)51-31-35-53(36-32-51)73-42-24-16-12-8-4/h25-38,43-45H,5-24,39-42H2,1-4H3,(H,70,71)/b48-43-.
What are the key properties of (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 1059.50 g/mol, XLogP of 19.83, 33 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 177464744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).