2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile

C36H32N4O3 — CID 142016278

IUPAC2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCCN(C)c1ccc2cc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4cc5c6c(c4)CCCN6CCC5)O3)c(=O)oc2c1
InChIInChI=1S/C36H32N4O3/c1-3-39(2)31-11-9-25-18-28(36(41)43-34(25)21-31)10-13-33-20-29(30(22-37)23-38)19-32(42-33)12-8-24-16-26-6-4-14-40-15-5-7-27(17-24)35(26)40/h8-13,16-21H,3-7,14-15H2,1-2H3/b12-8+,13-10+
InChIKeyOLTCFFKHAZDMKJ-SDCOAONHSA-N
MW568.68 g/mol
LogP6.82
Rot. Bonds6

About 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 142016278) has the molecular formula C36H32N4O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID142016278
Molecular FormulaC36H32N4O3
Molecular Weight568.68 g/mol
Exact Mass568.25
IUPAC Name2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCCN(C)c1ccc2cc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4cc5c6c(c4)CCCN6CCC5)O3)c(=O)oc2c1
InChIInChI=1S/C36H32N4O3/c1-3-39(2)31-11-9-25-18-28(36(41)43-34(25)21-31)10-13-33-20-29(30(22-37)23-38)19-32(42-33)12-8-24-16-26-6-4-14-40-15-5-7-27(17-24)35(26)40/h8-13,16-21H,3-7,14-15H2,1-2H3/b12-8+,13-10+
InChIKeyOLTCFFKHAZDMKJ-SDCOAONHSA-N
XLogP6.82
TPSA93.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 142016274
(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59911658
(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59911660
(2E)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;coronene;decacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;5,6,11,12-tetraphenyltetracene
CID 159575880
2-[6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2-methyl-2,3-dihydropyran-4-ylidene]propanedinitrile
CID 100943816
7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one
CID 158461464
5-[(E)-2-[(4Z)-6-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59911664
(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 18720996
7-[ethyl(methyl)amino]chromen-2-one
CID 154538334
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 101087473
(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;7-[(E)-2-[6-tert-butyl-4-(diisocyanomethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;2,5,8,11-tetratert-butylperylene
CID 159757797

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 142016278) is 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile is CCN(C)c1ccc2cc(/C=C/C3=CC(=C(C#N)C#N)C=C(/C=C/c4cc5c6c(c4)CCCN6CCC5)O3)c(=O)oc2c1.
What is the InChIKey of 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is OLTCFFKHAZDMKJ-SDCOAONHSA-N. The full InChI is InChI=1S/C36H32N4O3/c1-3-39(2)31-11-9-25-18-28(36(41)43-34(25)21-31)10-13-33-20-29(30(22-37)23-38)19-32(42-33)12-8-24-16-26-6-4-14-40-15-5-7-27(17-24)35(26)40/h8-13,16-21H,3-7,14-15H2,1-2H3/b12-8+,13-10+.
What are the key properties of 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 568.68 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[7-[ethyl(methyl)amino]-2-oxochromen-3-yl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 142016278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).