4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile

C34H10N10 — CID 170528785

IUPAC4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile
SMILES[2H]c1c(C#N)c(C#N)c([N+]#[C-])c([2H])c1/C([N+]#[C-])=c1\cnc2cc3c/c(=C(\C#N)c4c([2H])c(C#N)c([N+]#[C-])c([N+]#[C-])c4[2H])cnc3cc2c1
InChIInChI=1S/C34H10N10/c1-39-31-12-22(8-23(13-35)28(31)16-38)33(41-3)26-7-21-11-29-20(10-30(21)44-18-26)6-25(17-43-29)27(15-37)19-5-24(14-36)34(42-4)32(9-19)40-2/h5-12,17-18H/b27-25-,33-26+/i5D,8D,9D,12D
InChIKeyJIURTEPFUKPPIQ-MMAPXOSXSA-N
MW562.55 g/mol
LogP5.85
Rot. Bonds2

About 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile

4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile (PubChem CID 170528785) has the molecular formula C34H10N10 and a molecular weight of 562.55 g/mol. Its IUPAC name is 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile
PubChem CID170528785
Molecular FormulaC34H10N10
Molecular Weight562.55 g/mol
Exact Mass562.13
IUPAC Name4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile
SMILES[2H]c1c(C#N)c(C#N)c([N+]#[C-])c([2H])c1/C([N+]#[C-])=c1\cnc2cc3c/c(=C(\C#N)c4c([2H])c(C#N)c([N+]#[C-])c([N+]#[C-])c4[2H])cnc3cc2c1
InChIInChI=1S/C34H10N10/c1-39-31-12-22(8-23(13-35)28(31)16-38)33(41-3)26-7-21-11-29-20(10-30(21)44-18-26)6-25(17-43-29)27(15-37)19-5-24(14-36)34(42-4)32(9-19)40-2/h5-12,17-18H/b27-25-,33-26+/i5D,8D,9D,12D
InChIKeyJIURTEPFUKPPIQ-MMAPXOSXSA-N
XLogP5.85
TPSA138.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile
CID 170528805
4-[(E)-[(5Z)-5-[cyano-(2,6-dicyano-3,5-dideuterio-4-isocyanophenyl)methylidene]thieno[2,3-f][1,10]phenanthrolin-10-ylidene]-isocyanomethyl]-2,6-dideuterio-5-isocyanobenzene-1,3-dicarbonitrile
CID 170528859
2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile
CID 170528730
2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile
CID 170528758
2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
CID 156623495
4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 161424627
(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile
CID 172528070
2-[cyano-[4-[cyano-(5,6-diisocyanobenzimidazol-2-ylidene)methyl]-6-phenyl-1,3,5-triazin-2-yl]methylidene]benzimidazole-5,6-dicarbonitrile
CID 156623570
2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile
CID 156623484
(5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 59055237
7,8-diisocyano-5-oxido-10-oxophenazin-10-ium-2,3-dicarbonitrile
CID 59018892
6-isocyano-2,7-dimethylphenazine-1-carbonitrile
CID 159762844

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile (CID 170528785) is 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile is [2H]c1c(C#N)c(C#N)c([N+]#[C-])c([2H])c1/C([N+]#[C-])=c1\cnc2cc3c/c(=C(\C#N)c4c([2H])c(C#N)c([N+]#[C-])c([N+]#[C-])c4[2H])cnc3cc2c1.
What is the InChIKey of 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile?
The InChIKey is JIURTEPFUKPPIQ-MMAPXOSXSA-N. The full InChI is InChI=1S/C34H10N10/c1-39-31-12-22(8-23(13-35)28(31)16-38)33(41-3)26-7-21-11-29-20(10-30(21)44-18-26)6-25(17-43-29)27(15-37)19-5-24(14-36)34(42-4)32(9-19)40-2/h5-12,17-18H/b27-25-,33-26+/i5D,8D,9D,12D.
What are the key properties of 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile?
4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile has a molecular weight of 562.55 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]pyrido[2,3-g]quinolin-3-ylidene]-isocyanomethyl]-3,5-dideuterio-6-isocyanobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 170528785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).