(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)

C130H72N28O4S2 — CID 160890868

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;(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)
SMILES[C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C.[C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C.[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.[C-]#[N+]/C(C#N)=C\c1ccc2c(c1)c(=S)c1cc3c(cc1n2C)c(=S)c1cc(/C=C(\C#N)[N+]#[C-])ccc1n3C
InChIInChI=1S/C36H16N10.2C32H20N6O2.C30H16N6S2/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;2*1-17(25(15-33)35-3)19-7-9-27-21(11-19)31(39)23-13-30-24(14-29(23)37(27)5)32(40)22-12-20(8-10-28(22)38(30)6)18(2)26(16-34)36-4;1-33-19(15-31)9-17-5-7-25-21(11-17)29(37)23-13-28-24(14-27(23)35(25)3)30(38)22-12-18(10-20(16-32)34-2)6-8-26(22)36(28)4/h7-16H,5-6H3;2*7-14H,1-2,5-6H3;5-14H,3-4H3/b23-11-,24-12+,35-29-,36-30+;2*25-17-,26-18+;19-9-,20-10+
InChIKeySOGDSCRLGIXMCO-OTKYKYJYSA-N
MW2154.33 g/mol
LogP27.91
Rot. Bonds8

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-[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)

(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) (PubChem CID 160890868) has the molecular formula C130H72N28O4S2 and a molecular weight of 2154.33 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;(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).

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;(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)
PubChem CID160890868
Molecular FormulaC130H72N28O4S2
Molecular Weight2154.33 g/mol
Exact Mass2152.57
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;(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)
SMILES[C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C.[C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C.[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.[C-]#[N+]/C(C#N)=C\c1ccc2c(c1)c(=S)c1cc3c(cc1n2C)c(=S)c1cc(/C=C(\C#N)[N+]#[C-])ccc1n3C
InChIInChI=1S/C36H16N10.2C32H20N6O2.C30H16N6S2/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;2*1-17(25(15-33)35-3)19-7-9-27-21(11-19)31(39)23-13-30-24(14-29(23)37(27)5)32(40)22-12-20(8-10-28(22)38(30)6)18(2)26(16-34)36-4;1-33-19(15-31)9-17-5-7-25-21(11-17)29(37)23-13-28-24(14-27(23)35(25)3)30(38)22-12-18(10-20(16-32)34-2)6-8-26(22)36(28)4/h7-16H,5-6H3;2*7-14H,1-2,5-6H3;5-14H,3-4H3/b23-11-,24-12+,35-29-,36-30+;2*25-17-,26-18+;19-9-,20-10+
InChIKeySOGDSCRLGIXMCO-OTKYKYJYSA-N
XLogP27.91
TPSA385.84 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002154.33
LogP ≤ 527.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_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;(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) with MolForge

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Launch Full Analysis

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
CID 123947445
(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 159114857
(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-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile
CID 121380707
(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
2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane
CID 91435634
5,12-dimethyl-2,9-bis(1,2,2-trifluoroethenyl)quinolino[2,3-b]acridine-7,14-dione
CID 89419129
2-(9-methylcarbazol-3-yl)ethene-1,1,2-tricarbonitrile
CID 2827321
5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
CID 2844779
(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
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
CID 23399237
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119

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;(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)?
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;(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) 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;(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).
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;(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)?
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;(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) is [C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C.[C-]#[N+]/C(C#N)=C(/C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2C)c(=O)c1cc(/C(C)=C(\C#N)[N+]#[C-])ccc1n3C.[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.[C-]#[N+]/C(C#N)=C\c1ccc2c(c1)c(=S)c1cc3c(cc1n2C)c(=S)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;(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)?
The InChIKey is SOGDSCRLGIXMCO-OTKYKYJYSA-N. The full InChI is InChI=1S/C36H16N10.2C32H20N6O2.C30H16N6S2/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;2*1-17(25(15-33)35-3)19-7-9-27-21(11-19)31(39)23-13-30-24(14-29(23)37(27)5)32(40)22-12-20(8-10-28(22)38(30)6)18(2)26(16-34)36-4;1-33-19(15-31)9-17-5-7-25-21(11-17)29(37)23-13-28-24(14-27(23)35(25)3)30(38)22-12-18(10-20(16-32)34-2)6-8-26(22)36(28)4/h7-16H,5-6H3;2*7-14H,1-2,5-6H3;5-14H,3-4H3/b23-11-,24-12+,35-29-,36-30+;2*25-17-,26-18+;19-9-,20-10+.
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-[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)?
(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) has a molecular weight of 2154.33 g/mol, XLogP of 27.91, 8 rotatable bonds, 0 hydrogen bond donors, and 24 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;(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) is sourced from PubChem (CID 160890868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).