5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

C46H16F2N8 — CID 153492790

IUPAC5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c(F)c3c(c(F)c21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccccc1)=C3C#N
InChIInChI=1S/C46H16F2N8/c1-53-31-18-29(19-32(20-31)54-2)33(23-51)37-36(28-13-9-6-10-14-28)46(56-4)42-39(37)43(47)38-34(24-52)35(27-11-7-5-8-12-27)41(40(38)44(42)48)45(55-3)30-16-25(21-49)15-26(17-30)22-50/h5-20H/b37-33+,45-41-
InChIKeyUSXKLIFFZRWEQA-PAFWXQSHSA-N
MW718.69 g/mol
LogP11.28
Rot. Bonds4

About 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (PubChem CID 153492790) has the molecular formula C46H16F2N8 and a molecular weight of 718.69 g/mol. Its IUPAC name is 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
PubChem CID153492790
Molecular FormulaC46H16F2N8
Molecular Weight718.69 g/mol
Exact Mass718.15
IUPAC Name5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c(F)c3c(c(F)c21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccccc1)=C3C#N
InChIInChI=1S/C46H16F2N8/c1-53-31-18-29(19-32(20-31)54-2)33(23-51)37-36(28-13-9-6-10-14-28)46(56-4)42-39(37)43(47)38-34(24-52)35(27-11-7-5-8-12-27)41(40(38)44(42)48)45(55-3)30-16-25(21-49)15-26(17-30)22-50/h5-20H/b37-33+,45-41-
InChIKeyUSXKLIFFZRWEQA-PAFWXQSHSA-N
XLogP11.28
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.69
LogP ≤ 511.28
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 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile 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

3-[3-(3-Cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile
CID 58142181
3-[3-(3-Cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile
CID 58299143
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
5-[6,12-Bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile
CID 76808149
2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 123490645
3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile
CID 123504786
5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
CID 123527535
4-[16-(4-Cyano-2-methylphenyl)-10-isocyano-23-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20(28),21,23,25-tetradecaenyl]-3-methylbenzonitrile
CID 123651158
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
4,5-Diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile
CID 123940495
4-[16-(4-Cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile
CID 140681648
5-[4-(3-Cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile
CID 140701396

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (CID 153492790) is 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c(F)c3c(c(F)c21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccccc1)=C3C#N.
What is the InChIKey of 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The InChIKey is USXKLIFFZRWEQA-PAFWXQSHSA-N. The full InChI is InChI=1S/C46H16F2N8/c1-53-31-18-29(19-32(20-31)54-2)33(23-51)37-36(28-13-9-6-10-14-28)46(56-4)42-39(37)43(47)38-34(24-52)35(27-11-7-5-8-12-27)41(40(38)44(42)48)45(55-3)30-16-25(21-49)15-26(17-30)22-50/h5-20H/b37-33+,45-41-.
What are the key properties of 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile has a molecular weight of 718.69 g/mol, XLogP of 11.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-difluoro-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153492790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).