(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

C34H8F2N8 — CID 140846426

IUPAC(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
SMILES[C-]#[N+]C1=C(c2ccc(C3=C(C#N)c4cc([N+]#[C-])c(F)cc4/C3=C(/C#N)[N+]#[C-])cc2)/C(=C(/C#N)[N+]#[C-])c2cc(F)c(C#N)cc21
InChIInChI=1S/C34H8F2N8/c1-41-27-12-20-21(11-26(27)36)32(28(15-39)42-2)30(24(20)14-38)17-5-7-18(8-6-17)31-33(29(16-40)43-3)22-10-25(35)19(13-37)9-23(22)34(31)44-4/h5-12H/b32-28+,33-29-
InChIKeyVWORCSBSXKICDW-RYJJHBMFSA-N
MW566.49 g/mol
LogP7.94
Rot. Bonds2

About (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

(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 (PubChem CID 140846426) has the molecular formula C34H8F2N8 and a molecular weight of 566.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140846426
Molecular FormulaC34H8F2N8
Molecular Weight566.49 g/mol
Exact Mass566.08
IUPAC Name(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
SMILES[C-]#[N+]C1=C(c2ccc(C3=C(C#N)c4cc([N+]#[C-])c(F)cc4/C3=C(/C#N)[N+]#[C-])cc2)/C(=C(/C#N)[N+]#[C-])c2cc(F)c(C#N)cc21
InChIInChI=1S/C34H8F2N8/c1-41-27-12-20-21(11-26(27)36)32(28(15-39)42-2)30(24(20)14-38)17-5-7-18(8-6-17)31-33(29(16-40)43-3)22-10-25(35)19(13-37)9-23(22)34(31)44-4/h5-12H/b32-28+,33-29-
InChIKeyVWORCSBSXKICDW-RYJJHBMFSA-N
XLogP7.94
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 57.94
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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153489524
4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile
CID 154603635
(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
5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile
CID 153489575
5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile
CID 58509846
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 158868049
(3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile
CID 158023414
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile
CID 164976247
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(3,4-difluorophenyl)-4,8-difluoro-7-isocyano-s-indacene-1-carbonitrile
CID 171763991
(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile
CID 140942918
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153489521

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C(c2ccc(C3=C(C#N)c4cc([N+]#[C-])c(F)cc4/C3=C(/C#N)[N+]#[C-])cc2)/C(=C(/C#N)[N+]#[C-])c2cc(F)c(C#N)cc21.
What is the InChIKey of (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?
The InChIKey is VWORCSBSXKICDW-RYJJHBMFSA-N. The full InChI is InChI=1S/C34H8F2N8/c1-41-27-12-20-21(11-26(27)36)32(28(15-39)42-2)30(24(20)14-38)17-5-7-18(8-6-17)31-33(29(16-40)43-3)22-10-25(35)19(13-37)9-23(22)34(31)44-4/h5-12H/b32-28+,33-29-.
What are the key properties of (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?
(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 has a molecular weight of 566.49 g/mol, XLogP of 7.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140846426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).