(2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile

C41H24N4O2S2 — CID 134331228

IUPAC(2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile
SMILESC=NC(=C\C=C/C)/C(C#N)=C/c1ccc(-c2oc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)s6)oc6cccc(c2c34)c65)s1
InChIInChI=1S/C41H24N4O2S2/c1-3-4-11-30(44-2)24(22-42)20-26-15-17-34(48-26)40-38-28-9-7-14-33-37(28)39(29-10-8-13-32(46-40)36(29)38)41(47-33)35-18-16-27(49-35)21-25(23-43)31-12-5-6-19-45-31/h3-21H,2H2,1H3/b4-3-,24-20+,25-21+,30-11-
InChIKeySGURHEVRDKUORH-OIHKSNHESA-N
MW668.80 g/mol
LogP11.91
Rot. Bonds8

About (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile

(2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile (PubChem CID 134331228) has the molecular formula C41H24N4O2S2 and a molecular weight of 668.80 g/mol. Its IUPAC name is (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile.

Molecular Properties

Compound Name(2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile
PubChem CID134331228
Molecular FormulaC41H24N4O2S2
Molecular Weight668.80 g/mol
Exact Mass668.13
IUPAC Name(2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile
SMILESC=NC(=C\C=C/C)/C(C#N)=C/c1ccc(-c2oc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)s6)oc6cccc(c2c34)c65)s1
InChIInChI=1S/C41H24N4O2S2/c1-3-4-11-30(44-2)24(22-42)20-26-15-17-34(48-26)40-38-28-9-7-14-33-37(28)39(29-10-8-13-32(46-40)36(29)38)41(47-33)35-18-16-27(49-35)21-25(23-43)31-12-5-6-19-45-31/h3-21H,2H2,1H3/b4-3-,24-20+,25-21+,30-11-
InChIKeySGURHEVRDKUORH-OIHKSNHESA-N
XLogP11.91
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile?
The IUPAC name of (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile (CID 134331228) is (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile.
What is the SMILES notation for (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile?
The canonical SMILES for (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile is C=NC(=C\C=C/C)/C(C#N)=C/c1ccc(-c2oc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)s6)oc6cccc(c2c34)c65)s1.
What is the InChIKey of (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile?
The InChIKey is SGURHEVRDKUORH-OIHKSNHESA-N. The full InChI is InChI=1S/C41H24N4O2S2/c1-3-4-11-30(44-2)24(22-42)20-26-15-17-34(48-26)40-38-28-9-7-14-33-37(28)39(29-10-8-13-32(46-40)36(29)38)41(47-33)35-18-16-27(49-35)21-25(23-43)31-12-5-6-19-45-31/h3-21H,2H2,1H3/b4-3-,24-20+,25-21+,30-11-.
What are the key properties of (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile?
(2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile has a molecular weight of 668.80 g/mol, XLogP of 11.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z,5Z)-2-[[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]methylidene]-3-(methylideneamino)hepta-3,5-dienenitrile is sourced from PubChem (CID 134331228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).