(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile

C34H12F4N4 — CID 154603630

IUPAC(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C2=C(/C(=C(\C#N)[N+]#[C-])c3cccc(-c4cc(F)cc(F)c4)c32)c2c1cccc2-c1cc(F)cc(F)c1
InChIInChI=1S/C34H12F4N4/c1-41-27(15-39)31-25-7-3-5-23(17-9-19(35)13-20(36)10-17)29(25)34-32(28(16-40)42-2)26-8-4-6-24(30(26)33(31)34)18-11-21(37)14-22(38)12-18/h3-14H/b31-27-,32-28+
InChIKeyHISJEFOPIDAXNC-GYNJYFOTSA-N
MW552.49 g/mol
LogP8.82
Rot. Bonds2

About (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile (PubChem CID 154603630) has the molecular formula C34H12F4N4 and a molecular weight of 552.49 g/mol. Its IUPAC name is (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile
PubChem CID154603630
Molecular FormulaC34H12F4N4
Molecular Weight552.49 g/mol
Exact Mass552.10
IUPAC Name(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C2=C(/C(=C(\C#N)[N+]#[C-])c3cccc(-c4cc(F)cc(F)c4)c32)c2c1cccc2-c1cc(F)cc(F)c1
InChIInChI=1S/C34H12F4N4/c1-41-27(15-39)31-25-7-3-5-23(17-9-19(35)13-20(36)10-17)29(25)34-32(28(16-40)42-2)26-8-4-6-24(30(26)33(31)34)18-11-21(37)14-22(38)12-18/h3-14H/b31-27-,32-28+
InChIKeyHISJEFOPIDAXNC-GYNJYFOTSA-N
XLogP8.82
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 58.82
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123280289
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012966
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58518219
(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-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
CID 123830283
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 155618527
2-[2,7-bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 59194454
(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
CID 140872812
(11E)-11-[cyano(isocyano)methylidene]-1-isocyanoindeno[1,2-b]quinoxaline-7,8-dicarbonitrile
CID 172528070
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
(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 140872807
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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile (CID 154603630) is (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C2=C(/C(=C(\C#N)[N+]#[C-])c3cccc(-c4cc(F)cc(F)c4)c32)c2c1cccc2-c1cc(F)cc(F)c1.
What is the InChIKey of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile?
The InChIKey is HISJEFOPIDAXNC-GYNJYFOTSA-N. The full InChI is InChI=1S/C34H12F4N4/c1-41-27(15-39)31-25-7-3-5-23(17-9-19(35)13-20(36)10-17)29(25)34-32(28(16-40)42-2)26-8-4-6-24(30(26)33(31)34)18-11-21(37)14-22(38)12-18/h3-14H/b31-27-,32-28+.
What are the key properties of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile has a molecular weight of 552.49 g/mol, XLogP of 8.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-4,9-bis(3,5-difluorophenyl)indeno[2,3-a]inden-5-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 154603630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).