(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile

C36H16N10 — CID 123947445

IUPAC(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc2c(c1)/C(=C(\C#N)[N+]#[C-])c1cc3c(cc1N2C)/C(=C(\C#N)[N+]#[C-])c1cc(/C=C(\C#N)[N+]#[C-])ccc1N3C
InChIInChI=1S/C36H16N10/c1-41-23(17-37)11-21-7-9-31-25(13-21)35(29(19-39)43-3)27-15-34-28(16-33(27)45(31)5)36(30(20-40)44-4)26-14-22(12-24(18-38)42-2)8-10-32(26)46(34)6/h7-16H,5-6H3/b23-11-,24-12+,35-29-,36-30+
InChIKeyDSUFUHFQTQNMEW-JMVSXOGUSA-N
MW588.59 g/mol
LogP7.82
Rot. Bonds2

About (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile

(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 123947445) has the molecular formula C36H16N10 and a molecular weight of 588.59 g/mol. Its IUPAC name is (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
PubChem CID123947445
Molecular FormulaC36H16N10
Molecular Weight588.59 g/mol
Exact Mass588.16
IUPAC Name(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc2c(c1)/C(=C(\C#N)[N+]#[C-])c1cc3c(cc1N2C)/C(=C(\C#N)[N+]#[C-])c1cc(/C=C(\C#N)[N+]#[C-])ccc1N3C
InChIInChI=1S/C36H16N10/c1-41-23(17-37)11-21-7-9-31-25(13-21)35(29(19-39)43-3)27-15-34-28(16-33(27)45(31)5)36(30(20-40)44-4)26-14-22(12-24(18-38)42-2)8-10-32(26)46(34)6/h7-16H,5-6H3/b23-11-,24-12+,35-29-,36-30+
InChIKeyDSUFUHFQTQNMEW-JMVSXOGUSA-N
XLogP7.82
TPSA119.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile with MolForge

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Related Compounds

(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[2-[(Z)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-bis(sulfanylidene)quinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile;bis((Z)-3-[2-[(E)-1-cyano-1-isocyanoprop-1-en-2-yl]-5,12-dimethyl-7,14-dioxoquinolino[2,3-b]acridin-9-yl]-2-isocyanobut-2-enenitrile)
CID 160890868
(E)-3-[2-[(Z)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-bis(sulfanylidene)quinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
CID 123387525
2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile
CID 155655323
(Z)-3-[2-[(E)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-dioxo-12H-naphtho[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
CID 123334849
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
CID 23399237
(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
CID 153310590
2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate
CID 169275668
(Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile
CID 58115939
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate
CID 123239038
(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051753

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile (CID 123947445) is (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc2c(c1)/C(=C(\C#N)[N+]#[C-])c1cc3c(cc1N2C)/C(=C(\C#N)[N+]#[C-])c1cc(/C=C(\C#N)[N+]#[C-])ccc1N3C.
What is the InChIKey of (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is DSUFUHFQTQNMEW-JMVSXOGUSA-N. The full InChI is InChI=1S/C36H16N10/c1-41-23(17-37)11-21-7-9-31-25(13-21)35(29(19-39)43-3)27-15-34-28(16-33(27)45(31)5)36(30(20-40)44-4)26-14-22(12-24(18-38)42-2)8-10-32(26)46(34)6/h7-16H,5-6H3/b23-11-,24-12+,35-29-,36-30+.
What are the key properties of (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile?
(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 588.59 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 123947445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).