(Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 140849859

IUPAC(Z)-3-[5-[11-[5-[(Z)-2-isocyano-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
SMILES[C-]#[N+]/C(=C\c1ccc(-c2sc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)o6)sc6cccc(c2c34)c65)o1)c1ccccn1
InChIInChI=1S/C40H20N4O2S2/c1-42-30(29-11-3-5-19-44-29)21-25-15-17-32(46-25)40-38-27-9-7-12-33-35(27)37(26-8-6-13-34(48-40)36(26)38)39(47-33)31-16-14-24(45-31)20-23(22-41)28-10-2-4-18-43-28/h2-21H/b23-20+,30-21-
InChIKeySHRRZCUVUGBAMF-WUBLDCMDSA-N
MW652.76 g/mol
LogP11.65
Rot. Bonds6

About (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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

(Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 140849859) has the molecular formula C40H20N4O2S2 and a molecular weight of 652.76 g/mol. Its IUPAC name is (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 Name(Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 CID140849859
Molecular FormulaC40H20N4O2S2
Molecular Weight652.76 g/mol
Exact Mass652.10
IUPAC Name(Z)-3-[5-[11-[5-[(Z)-2-isocyano-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
SMILES[C-]#[N+]/C(=C\c1ccc(-c2sc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)o6)sc6cccc(c2c34)c65)o1)c1ccccn1
InChIInChI=1S/C40H20N4O2S2/c1-42-30(29-11-3-5-19-44-29)21-25-15-17-32(46-25)40-38-27-9-7-12-33-35(27)37(26-8-6-13-34(48-40)36(26)38)39(47-33)31-16-14-24(45-31)20-23(22-41)28-10-2-4-18-43-28/h2-21H/b23-20+,30-21-
InChIKeySHRRZCUVUGBAMF-WUBLDCMDSA-N
XLogP11.65
TPSA80.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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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Launch Full Analysis

Related Compounds

2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
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CID 168736815
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
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
2-Dibenzofuran-4-yl-4-dibenzothiophen-4-ylpyridine
CID 58050206
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
2-[8-[8-(8-Pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine
CID 58501540
2-[2-[8-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 58501591
2-[2-[8-[(Z)-4-[3-methyl-5-(2-pyridin-2-ylphenyl)-1-benzothiophen-2-yl]but-3-en-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 68173043
2-[3-([1]Benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine
CID 71277945
4-(3-Cyano-[1]benzothiolo[3,2-c]pyridin-8-yl)-[1]benzofuro[3,2-c]pyridine-7-carbonitrile
CID 71278346

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 140849859) is (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 [C-]#[N+]/C(=C\c1ccc(-c2sc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)o6)sc6cccc(c2c34)c65)o1)c1ccccn1.
What is the InChIKey of (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 SHRRZCUVUGBAMF-WUBLDCMDSA-N. The full InChI is InChI=1S/C40H20N4O2S2/c1-42-30(29-11-3-5-19-44-29)21-25-15-17-32(46-25)40-38-27-9-7-12-33-35(27)37(26-8-6-13-34(48-40)36(26)38)39(47-33)31-16-14-24(45-31)20-23(22-41)28-10-2-4-18-43-28/h2-21H/b23-20+,30-21-.
What are the key properties of (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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?
(Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 11.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[11-[5-[(Z)-2-isocyano-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 140849859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).