2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C40H27N5O2S2 — CID 174005408

IUPAC2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESC=NCC(C#N)=C1/C(=C/c2cc3c(s2)c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2n3CC(C)CC)C(=O)c2ccccc21
InChIInChI=1S/C40H27N5O2S2/c1-4-22(2)21-45-33-15-25(13-31-35(23(17-41)18-42)27-9-5-7-11-29(27)37(31)46)48-39(33)40-34(45)16-26(49-40)14-32-36(24(19-43)20-44-3)28-10-6-8-12-30(28)38(32)47/h5-16,22H,3-4,20-21H2,1-2H3/b31-13-,32-14-,36-24?
InChIKeyGVSBERWMZKSPOL-WWUAOITFSA-N
MW673.82 g/mol
LogP9.30
Rot. Bonds7

About 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 174005408) has the molecular formula C40H27N5O2S2 and a molecular weight of 673.82 g/mol. Its IUPAC name is 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID174005408
Molecular FormulaC40H27N5O2S2
Molecular Weight673.82 g/mol
Exact Mass673.16
IUPAC Name2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESC=NCC(C#N)=C1/C(=C/c2cc3c(s2)c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2n3CC(C)CC)C(=O)c2ccccc21
InChIInChI=1S/C40H27N5O2S2/c1-4-22(2)21-45-33-15-25(13-31-35(23(17-41)18-42)27-9-5-7-11-29(27)37(31)46)48-39(33)40-34(45)16-26(49-40)14-32-36(24(19-43)20-44-3)28-10-6-8-12-30(28)38(32)47/h5-16,22H,3-4,20-21H2,1-2H3/b31-13-,32-14-,36-24?
InChIKeyGVSBERWMZKSPOL-WWUAOITFSA-N
XLogP9.30
TPSA122.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 174005408) is 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is C=NCC(C#N)=C1/C(=C/c2cc3c(s2)c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2n3CC(C)CC)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is GVSBERWMZKSPOL-WWUAOITFSA-N. The full InChI is InChI=1S/C40H27N5O2S2/c1-4-22(2)21-45-33-15-25(13-31-35(23(17-41)18-42)27-9-5-7-11-29(27)37(31)46)48-39(33)40-34(45)16-26(49-40)14-32-36(24(19-43)20-44-3)28-10-6-8-12-30(28)38(32)47/h5-16,22H,3-4,20-21H2,1-2H3/b31-13-,32-14-,36-24?.
What are the key properties of 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 673.82 g/mol, XLogP of 9.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[10-[(Z)-[1-[1-cyano-2-(methylideneamino)ethylidene]-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174005408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).