5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile

C46H14F4N8 — CID 153492798

IUPAC5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(F)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(F)cc1)c1c(c2-c2ccc(F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(F)=C1C#N
InChIInChI=1S/C46H14F4N8/c1-56-31-15-28(16-32(17-31)57-2)34(21-54)40-42-37(26-6-10-30(48)11-7-26)41-38(36(25-4-8-29(47)9-5-25)43(42)46(58-3)45(40)50)35(22-55)44(49)39(41)33(20-53)27-13-23(18-51)12-24(14-27)19-52/h4-17H/b39-33-,40-34-
InChIKeyPTQRBSQKNLHUPK-LYDIVBJWSA-N
MW754.67 g/mol
LogP11.80
Rot. Bonds4

About 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile

5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (PubChem CID 153492798) has the molecular formula C46H14F4N8 and a molecular weight of 754.67 g/mol. Its IUPAC name is 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
PubChem CID153492798
Molecular FormulaC46H14F4N8
Molecular Weight754.67 g/mol
Exact Mass754.13
IUPAC Name5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(F)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(F)cc1)c1c(c2-c2ccc(F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(F)=C1C#N
InChIInChI=1S/C46H14F4N8/c1-56-31-15-28(16-32(17-31)57-2)34(21-54)40-42-37(26-6-10-30(48)11-7-26)41-38(36(25-4-8-29(47)9-5-25)43(42)46(58-3)45(40)50)35(22-55)44(49)39(41)33(20-53)27-13-23(18-51)12-24(14-27)19-52/h4-17H/b39-33-,40-34-
InChIKeyPTQRBSQKNLHUPK-LYDIVBJWSA-N
XLogP11.80
TPSA132.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.67
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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
4-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-cyano-5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]cyclohexa-1,4-dien-1-yl]-5-cyanophenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 123298824
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
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
5-[10-(3-Cyano-4-fluoro-5-isocyanophenyl)anthracen-9-yl]-2-fluoro-3-isocyanobenzonitrile
CID 140701398
2-Fluoro-3-isocyano-4,6-bis(3-phenylphenyl)benzonitrile
CID 140701407
2-Fluoro-3-isocyano-5-phenanthren-9-ylbenzonitrile
CID 140701413

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (CID 153492798) is 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(F)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(F)cc1)c1c(c2-c2ccc(F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(F)=C1C#N.
What is the InChIKey of 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The InChIKey is PTQRBSQKNLHUPK-LYDIVBJWSA-N. The full InChI is InChI=1S/C46H14F4N8/c1-56-31-15-28(16-32(17-31)57-2)34(21-54)40-42-37(26-6-10-30(48)11-7-26)41-38(36(25-4-8-29(47)9-5-25)43(42)46(58-3)45(40)50)35(22-55)44(49)39(41)33(20-53)27-13-23(18-51)12-24(14-27)19-52/h4-17H/b39-33-,40-34-.
What are the key properties of 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 754.67 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153492798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).