(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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

C41H24N4O2S2 — CID 144792472

IUPAC(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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
SMILESCC1C=C(/C=C(\C#N)c2ccccn2)OC1c1sc2cccc3c4c(-c5ccc(/C=C(\C#N)c6ccccn6)o5)sc5cccc(c1c23)c54
InChIInChI=1S/C41H24N4O2S2/c1-23-18-27(20-25(22-43)31-11-3-5-17-45-31)47-39(23)41-38-29-9-7-12-33-35(29)37(28-8-6-13-34(49-41)36(28)38)40(48-33)32-15-14-26(46-32)19-24(21-42)30-10-2-4-16-44-30/h2-20,23,39H,1H3/b24-19+,25-20+
InChIKeyJCSIEISIHUVTEJ-WJFDJXNHSA-N
MW668.80 g/mol
LogP11.17
Rot. Bonds6

About (Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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 144792472) has the molecular formula C41H24N4O2S2 and a molecular weight of 668.80 g/mol. Its IUPAC name is (Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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 CID144792472
Molecular FormulaC41H24N4O2S2
Molecular Weight668.80 g/mol
Exact Mass668.13
IUPAC Name(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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
SMILESCC1C=C(/C=C(\C#N)c2ccccn2)OC1c1sc2cccc3c4c(-c5ccc(/C=C(\C#N)c6ccccn6)o5)sc5cccc(c1c23)c54
InChIInChI=1S/C41H24N4O2S2/c1-23-18-27(20-25(22-43)31-11-3-5-17-45-31)47-39(23)41-38-29-9-7-12-33-35(29)37(28-8-6-13-34(49-41)36(28)38)40(48-33)32-15-14-26(46-32)19-24(21-42)30-10-2-4-16-44-30/h2-20,23,39H,1H3/b24-19+,25-20+
InChIKeyJCSIEISIHUVTEJ-WJFDJXNHSA-N
XLogP11.17
TPSA95.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 511.17
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 (Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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
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-(1-Methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500352
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
[5-[1-(3,5-Dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-7-yl]furan-3-yl]-trimethylgermane
CID 168743726
2-(9-Fluoronaphtho[2,1-b][1]benzofuran-6-yl)-4-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 171423680
[6-Methyl-2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 20673356
2-[2-[2-(9-Naphthalen-2-ylanthracen-1-yl)furan-3-yl]thiophen-3-yl]-3-pyridin-3-ylpyridine
CID 53698269
2-[7-(9H-fluoren-9-yl)-2-(furan-2-yl)-8-methyl-3-thiophen-2-ylnaphthalen-1-yl]pyridine
CID 53850286
2-[8-(Furan-2-yl)-3-pyridin-2-yl-2-thiophen-2-ylnaphthalen-1-yl]quinoline
CID 54326698

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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 144792472) is (Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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 CC1C=C(/C=C(\C#N)c2ccccn2)OC1c1sc2cccc3c4c(-c5ccc(/C=C(\C#N)c6ccccn6)o5)sc5cccc(c1c23)c54.
What is the InChIKey of (Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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 JCSIEISIHUVTEJ-WJFDJXNHSA-N. The full InChI is InChI=1S/C41H24N4O2S2/c1-23-18-27(20-25(22-43)31-11-3-5-17-45-31)47-39(23)41-38-29-9-7-12-33-35(29)37(28-8-6-13-34(49-41)36(28)38)40(48-33)32-15-14-26(46-32)19-24(21-42)30-10-2-4-16-44-30/h2-20,23,39H,1H3/b24-19+,25-20+.
What are the key properties of (Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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 668.80 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-3-methyl-2,3-dihydrofuran-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 144792472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).