3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile

C40H20N4O2S2 — CID 123271702

IUPAC3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2sc3cccc4c5c(-c6ccc(C=C(C#N)c7ccccn7)o6)sc6cccc(c2c34)c65)o1)c1ccccn1
InChIInChI=1S/C40H20N4O2S2/c41-21-23(29-9-1-3-17-43-29)19-25-13-15-31(45-25)39-37-27-7-5-12-34-36(27)38(28-8-6-11-33(47-39)35(28)37)40(48-34)32-16-14-26(46-32)20-24(22-42)30-10-2-4-18-44-30/h1-20H
InChIKeyKQSOFBAUNZIKMP-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.30
Rot. Bonds6

About 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile

3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 123271702) has the molecular formula C40H20N4O2S2 and a molecular weight of 652.76 g/mol. Its IUPAC name is 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile
PubChem CID123271702
Molecular FormulaC40H20N4O2S2
Molecular Weight652.76 g/mol
Exact Mass652.10
IUPAC Name3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2sc3cccc4c5c(-c6ccc(C=C(C#N)c7ccccn7)o6)sc6cccc(c2c34)c65)o1)c1ccccn1
InChIInChI=1S/C40H20N4O2S2/c41-21-23(29-9-1-3-17-43-29)19-25-13-15-31(45-25)39-37-27-7-5-12-34-36(27)38(28-8-6-11-33(47-39)35(28)37)40(48-34)32-16-14-26(46-32)20-24(22-42)30-10-2-4-18-44-30/h1-20H
InChIKeyKQSOFBAUNZIKMP-UHFFFAOYSA-N
XLogP11.30
TPSA99.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile with MolForge

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Related Compounds

2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358048
7-(1-benzofuran-2-yl)-1-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168736814
1-(7-Tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline
CID 170219905
1-(1-Methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500352
1-(3,5-Dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736804
7-(1-Benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736815
1-(3,5-Dimethylphenyl)-8-fluoro-7-(3-methyl-1-benzofuran-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 168736834
7-(1-Benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-fluoro-[1]benzothiolo[2,3-c]pyridine
CID 168736892
7-(2,2-Dimethylpropyl)-1-(9-fluoronaphtho[2,1-b][1]benzofuran-6-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine
CID 170689476
2-(9-Fluoronaphtho[2,1-b][1]benzofuran-6-yl)-4-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 171423680
2-[2-[2-(9-Naphthalen-2-ylanthracen-1-yl)furan-3-yl]thiophen-3-yl]-3-pyridin-3-ylpyridine
CID 53698269

Frequently Asked Questions

What is the IUPAC name of 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile (CID 123271702) is 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile is N#CC(=Cc1ccc(-c2sc3cccc4c5c(-c6ccc(C=C(C#N)c7ccccn7)o6)sc6cccc(c2c34)c65)o1)c1ccccn1.
What is the InChIKey of 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is KQSOFBAUNZIKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N4O2S2/c41-21-23(29-9-1-3-17-43-29)19-25-13-15-31(45-25)39-37-27-7-5-12-34-36(27)38(28-8-6-11-33(47-39)35(28)37)40(48-34)32-16-14-26(46-32)20-24(22-42)30-10-2-4-18-44-30/h1-20H.
What are the key properties of 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile?
3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 652.76 g/mol, XLogP of 11.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[11-[5-(2-cyano-2-pyridin-2-ylethenyl)furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 123271702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).