(3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile

C33H12F3N7O — CID 158979777

IUPAC(3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(C3=C(C#N)c4cc(C)ccc4/C3=C(/C#N)[N+]#[C-])cn2)/C(=C(/C#N)[N+]#[C-])c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C33H12F3N7O/c1-17-5-8-20-22(11-17)24(13-37)28(29(20)26(14-38)40-2)18-6-10-25(43-16-18)31-30(27(15-39)41-3)21-9-7-19(44-33(34,35)36)12-23(21)32(31)42-4/h5-12,16H,1H3/b29-26+,30-27-
InChIKeyVOZBYXJLGDDINH-VIULMGQOSA-N
MW579.50 g/mol
LogP7.85
Rot. Bonds3

About (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile

(3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile (PubChem CID 158979777) has the molecular formula C33H12F3N7O and a molecular weight of 579.50 g/mol. Its IUPAC name is (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile.

Molecular Properties

Compound Name(3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile
PubChem CID158979777
Molecular FormulaC33H12F3N7O
Molecular Weight579.50 g/mol
Exact Mass579.11
IUPAC Name(3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(C3=C(C#N)c4cc(C)ccc4/C3=C(/C#N)[N+]#[C-])cn2)/C(=C(/C#N)[N+]#[C-])c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C33H12F3N7O/c1-17-5-8-20-22(11-17)24(13-37)28(29(20)26(14-38)40-2)18-6-10-25(43-16-18)31-30(27(15-39)41-3)21-9-7-19(44-33(34,35)36)12-23(21)32(31)42-4/h5-12,16H,1H3/b29-26+,30-27-
InChIKeyVOZBYXJLGDDINH-VIULMGQOSA-N
XLogP7.85
TPSA106.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[cyano(isocyano)methylidene]-2-[4-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-2,5-difluorophenyl]-6-methylindene-1-carbonitrile
CID 159019625
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile
CID 58518245
(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872818
(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-fluorofluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872795
(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile
CID 58518259
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 158868049
(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58509761
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
CID 162030772
(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile
CID 158023418
2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
CID 134300880
(1Z)-1-[cyano(isocyano)methylidene]-2-[(9E)-9-[cyano(isocyano)methylidene]-7-methylfluoren-2-yl]-3-isocyanoindene-4,5,6,7-tetracarbonitrile;(3E)-3-[cyano(isocyano)methylidene]-2-[(9E)-9-[cyano(isocyano)methylidene]-7-methylfluoren-2-yl]-4,6,7-trifluoro-1-isocyanoindene-5-carbonitrile;(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-methylfluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(1E)-1-[cyano(isocyano)methylidene]-4,5,7-trifluoro-3-isocyano-6-(trifluoromethoxy)inden-2-yl]-7-methylfluoren-9-ylidene]-2-isocyanoacetonitrile
CID 160909991

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile?
The IUPAC name of (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile (CID 158979777) is (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile.
What is the SMILES notation for (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile?
The canonical SMILES for (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc(C3=C(C#N)c4cc(C)ccc4/C3=C(/C#N)[N+]#[C-])cn2)/C(=C(/C#N)[N+]#[C-])c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile?
The InChIKey is VOZBYXJLGDDINH-VIULMGQOSA-N. The full InChI is InChI=1S/C33H12F3N7O/c1-17-5-8-20-22(11-17)24(13-37)28(29(20)26(14-38)40-2)18-6-10-25(43-16-18)31-30(27(15-39)41-3)21-9-7-19(44-33(34,35)36)12-23(21)32(31)42-4/h5-12,16H,1H3/b29-26+,30-27-.
What are the key properties of (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile?
(3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile has a molecular weight of 579.50 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[cyano(isocyano)methylidene]-2-[6-[(1Z)-1-[cyano(isocyano)methylidene]-3-isocyano-5-(trifluoromethoxy)inden-2-yl]-3-pyridinyl]-6-methylindene-1-carbonitrile is sourced from PubChem (CID 158979777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).