4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile

C36H12F2N6 — CID 154603635

IUPAC4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C2=C(/C(=C(\C#N)[N+]#[C-])c3cc(-c4ccc([N+]#[C-])c(F)c4)ccc32)c2ccc(-c3ccc(C#N)c(F)c3)cc21
InChIInChI=1S/C36H12F2N6/c1-42-30-11-8-22(15-29(30)38)20-7-10-25-27(13-20)34(32(18-41)44-3)35-24-9-6-19(21-4-5-23(16-39)28(37)14-21)12-26(24)33(36(25)35)31(17-40)43-2/h4-15H/b33-31-,34-32+
InChIKeyXODULKRTHNRYGC-IUQQBYGBSA-N
MW566.53 g/mol
LogP8.97
Rot. Bonds2

About 4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile

4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile (PubChem CID 154603635) has the molecular formula C36H12F2N6 and a molecular weight of 566.53 g/mol. Its IUPAC name is 4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile
PubChem CID154603635
Molecular FormulaC36H12F2N6
Molecular Weight566.53 g/mol
Exact Mass566.11
IUPAC Name4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C2=C(/C(=C(\C#N)[N+]#[C-])c3cc(-c4ccc([N+]#[C-])c(F)c4)ccc32)c2ccc(-c3ccc(C#N)c(F)c3)cc21
InChIInChI=1S/C36H12F2N6/c1-42-30-11-8-22(15-29(30)38)20-7-10-25-27(13-20)34(32(18-41)44-3)35-24-9-6-19(21-4-5-23(16-39)28(37)14-21)12-26(24)33(36(25)35)31(17-40)43-2/h4-15H/b33-31-,34-32+
InChIKeyXODULKRTHNRYGC-IUQQBYGBSA-N
XLogP8.97
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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
(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
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine
CID 162264311
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[2,1-a]inden-5-ylidene]-2-isocyanoacetonitrile
CID 161086357
2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
CID 20824715
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 138572731
(3E,7Z)-2-(4-cyano-2,3-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,3-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile
CID 171766788
(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile
CID 140942918
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
CID 58509815
5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile;5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-isocyano-4-methylphenyl)indeno[2,1-a]inden-7-yl]-2-(trifluoromethoxy)benzonitrile;5-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-isocyano-4-methylphenyl)indeno[2,1-a]inden-7-yl]-2-(trifluoromethyl)benzonitrile;2-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-7-[2-isocyano-3-(trifluoromethoxy)phenyl]indeno[2,1-a]inden-2-yl]-6-methylbenzonitrile
CID 162163433

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile?
The IUPAC name of 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) is 4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile is [C-]#[N+]/C(C#N)=C1\C2=C(/C(=C(\C#N)[N+]#[C-])c3cc(-c4ccc([N+]#[C-])c(F)c4)ccc32)c2ccc(-c3ccc(C#N)c(F)c3)cc21.
What is the InChIKey of 4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile?
The InChIKey is XODULKRTHNRYGC-IUQQBYGBSA-N. The full InChI is InChI=1S/C36H12F2N6/c1-42-30-11-8-22(15-29(30)38)20-7-10-25-27(13-20)34(32(18-41)44-3)35-24-9-6-19(21-4-5-23(16-39)28(37)14-21)12-26(24)33(36(25)35)31(17-40)43-2/h4-15H/b33-31-,34-32+.
What are the key properties of 4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile?
4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile has a molecular weight of 566.53 g/mol, XLogP of 8.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154603635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).