(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile

C30H12F2N4 — CID 140942918

IUPAC(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(C#N)c(-c3ccccc3F)cc2-c2cc(-c3ccccc3F)c([N+]#[C-])cc21
InChIInChI=1S/C30H12F2N4/c1-35-28-14-25-22(13-23(28)19-8-4-6-10-27(19)32)21-12-20(18-7-3-5-9-26(18)31)17(15-33)11-24(21)30(25)29(16-34)36-2/h3-14H/b30-29-
InChIKeyXJVUCBWZYXBASM-FLWNBWAVSA-N
MW466.45 g/mol
LogP7.90
Rot. Bonds2

About (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile

(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile (PubChem CID 140942918) has the molecular formula C30H12F2N4 and a molecular weight of 466.45 g/mol. Its IUPAC name is (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile.

Molecular Properties

Compound Name(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile
PubChem CID140942918
Molecular FormulaC30H12F2N4
Molecular Weight466.45 g/mol
Exact Mass466.10
IUPAC Name(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(C#N)c(-c3ccccc3F)cc2-c2cc(-c3ccccc3F)c([N+]#[C-])cc21
InChIInChI=1S/C30H12F2N4/c1-35-28-14-25-22(13-23(28)19-8-4-6-10-27(19)32)21-12-20(18-7-3-5-9-26(18)31)17(15-33)11-24(21)30(25)29(16-34)36-2/h3-14H/b30-29-
InChIKeyXJVUCBWZYXBASM-FLWNBWAVSA-N
XLogP7.90
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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
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
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
9-(dicyanomethylidene)-3,6-bis(2,6-difluorophenyl)fluorene-2,7-dicarbonitrile
CID 154028917
(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
(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile
CID 172528070
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
4-(2-fluorophenyl)-3-isocyanobenzoic acid
CID 59781677
4-(2-cyano-5-fluoro-4-isocyanophenyl)-6-fluorobenzene-1,3-dicarbonitrile
CID 140701563
(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
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272

Frequently Asked Questions

What is the IUPAC name of (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile?
The IUPAC name of (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile (CID 140942918) is (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile.
What is the SMILES notation for (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile?
The canonical SMILES for (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(C#N)c(-c3ccccc3F)cc2-c2cc(-c3ccccc3F)c([N+]#[C-])cc21.
What is the InChIKey of (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile?
The InChIKey is XJVUCBWZYXBASM-FLWNBWAVSA-N. The full InChI is InChI=1S/C30H12F2N4/c1-35-28-14-25-22(13-23(28)19-8-4-6-10-27(19)32)21-12-20(18-7-3-5-9-26(18)31)17(15-33)11-24(21)30(25)29(16-34)36-2/h3-14H/b30-29-.
What are the key properties of (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile?
(9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile has a molecular weight of 466.45 g/mol, XLogP of 7.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-9-[cyano(isocyano)methylidene]-3,6-bis(2-fluorophenyl)-7-isocyanofluorene-2-carbonitrile is sourced from PubChem (CID 140942918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).