(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

C34H11F5N6O — CID 159019625

IUPAC(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
SMILES[C-]#[N+]C1=C(c2cc(F)c(C3=C(C#N)c4cc(C)ccc4/C3=C(/C#N)[N+]#[C-])cc2F)/C(=C(/C#N)[N+]#[C-])c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C34H11F5N6O/c1-16-5-7-18-20(9-16)24(13-40)29(30(18)27(14-41)43-2)22-11-26(36)23(12-25(22)35)32-31(28(15-42)44-3)19-8-6-17(46-34(37,38)39)10-21(19)33(32)45-4/h5-12H,1H3/b30-27+,31-28-
InChIKeyOHASBSDGLJJURR-UCOKIVQFSA-N
MW614.49 g/mol
LogP8.73
Rot. Bonds3

About (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

(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 (PubChem CID 159019625) has the molecular formula C34H11F5N6O and a molecular weight of 614.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159019625
Molecular FormulaC34H11F5N6O
Molecular Weight614.49 g/mol
Exact Mass614.09
IUPAC Name(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
SMILES[C-]#[N+]C1=C(c2cc(F)c(C3=C(C#N)c4cc(C)ccc4/C3=C(/C#N)[N+]#[C-])cc2F)/C(=C(/C#N)[N+]#[C-])c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C34H11F5N6O/c1-16-5-7-18-20(9-16)24(13-40)29(30(18)27(14-41)43-2)22-11-26(36)23(12-25(22)35)32-31(28(15-42)44-3)19-8-6-17(46-34(37,38)39)10-21(19)33(32)45-4/h5-12H,1H3/b30-27+,31-28-
InChIKeyOHASBSDGLJJURR-UCOKIVQFSA-N
XLogP8.73
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.49
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-[(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
(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
(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
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 158868049
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
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile
CID 171763967
(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
(1Z)-2-[4-[(3E)-1-cyano-3-[cyano(isocyano)methylidene]-5-fluoro-6-isocyanoinden-2-yl]phenyl]-1-[cyano(isocyano)methylidene]-6-fluoro-3-isocyanoindene-5-carbonitrile
CID 140846426

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C(c2cc(F)c(C3=C(C#N)c4cc(C)ccc4/C3=C(/C#N)[N+]#[C-])cc2F)/C(=C(/C#N)[N+]#[C-])c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of (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?
The InChIKey is OHASBSDGLJJURR-UCOKIVQFSA-N. The full InChI is InChI=1S/C34H11F5N6O/c1-16-5-7-18-20(9-16)24(13-40)29(30(18)27(14-41)43-2)22-11-26(36)23(12-25(22)35)32-31(28(15-42)44-3)19-8-6-17(46-34(37,38)39)10-21(19)33(32)45-4/h5-12H,1H3/b30-27+,31-28-.
What are the key properties of (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?
(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 has a molecular weight of 614.49 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159019625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).