(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C52H47NO4S5 — CID 143793412

IUPAC(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCOc1cc(-c2sc(-c3cc4sc5cc(/C=C(/C#N)C(=O)O)sc5c4s3)cc2OCCCCCC)sc1-c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H47NO4S5/c1-3-5-7-15-25-56-41-31-46(62-48(41)37-23-21-34(22-24-37)27-40(35-17-11-9-12-18-35)36-19-13-10-14-20-36)49-42(57-26-16-8-6-4-2)30-43(60-49)44-32-47-51(61-44)50-45(59-47)29-39(58-50)28-38(33-53)52(54)55/h9-14,17-24,27-32H,3-8,15-16,25-26H2,1-2H3,(H,54,55)/b38-28-
InChIKeyLLYHPTGEBFISER-AWYAZMPSSA-N
MW910.29 g/mol
LogP16.80
Rot. Bonds20

About (Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 143793412) has the molecular formula C52H47NO4S5 and a molecular weight of 910.29 g/mol. Its IUPAC name is (Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[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-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
PubChem CID143793412
Molecular FormulaC52H47NO4S5
Molecular Weight910.29 g/mol
Exact Mass909.21
IUPAC Name(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCOc1cc(-c2sc(-c3cc4sc5cc(/C=C(/C#N)C(=O)O)sc5c4s3)cc2OCCCCCC)sc1-c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H47NO4S5/c1-3-5-7-15-25-56-41-31-46(62-48(41)37-23-21-34(22-24-37)27-40(35-17-11-9-12-18-35)36-19-13-10-14-20-36)49-42(57-26-16-8-6-4-2)30-43(60-49)44-32-47-51(61-44)50-45(59-47)29-39(58-50)28-38(33-53)52(54)55/h9-14,17-24,27-32H,3-8,15-16,25-26H2,1-2H3,(H,54,55)/b38-28-
InChIKeyLLYHPTGEBFISER-AWYAZMPSSA-N
XLogP16.80
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.29
LogP ≤ 516.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[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)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid
CID 177385531
(Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71022559
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177430623
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
(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
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
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
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid
CID 129042913
3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid
CID 76710130
(E)-3-[5-[4-(N-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 118286538

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[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-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 143793412) is (Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[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-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[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-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CCCCCCOc1cc(-c2sc(-c3cc4sc5cc(/C=C(/C#N)C(=O)O)sc5c4s3)cc2OCCCCCC)sc1-c1ccc(C=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is LLYHPTGEBFISER-AWYAZMPSSA-N. The full InChI is InChI=1S/C52H47NO4S5/c1-3-5-7-15-25-56-41-31-46(62-48(41)37-23-21-34(22-24-37)27-40(35-17-11-9-12-18-35)36-19-13-10-14-20-36)49-42(57-26-16-8-6-4-2)30-43(60-49)44-32-47-51(61-44)50-45(59-47)29-39(58-50)28-38(33-53)52(54)55/h9-14,17-24,27-32H,3-8,15-16,25-26H2,1-2H3,(H,54,55)/b38-28-.
What are the key properties of (Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 910.29 g/mol, XLogP of 16.80, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 143793412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).