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

C46H14F4N8 — CID 153492815

IUPAC5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-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#N)=C(F)/C1=C(/C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C46H14F4N8/c1-56-31-15-28(16-32(17-31)57-2)34(21-54)40-42-36(25-4-8-29(47)9-5-25)38-35(22-55)44(49)39(33(20-53)27-13-23(18-51)12-24(14-27)19-52)41(38)37(26-6-10-30(48)11-7-26)43(42)46(58-3)45(40)50/h4-17H/b39-33-,40-34-
InChIKeyLMSGDDFJMAZQBB-LYDIVBJWSA-N
MW754.67 g/mol
LogP11.80
Rot. Bonds4

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

5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (PubChem CID 153492815) has the molecular formula C46H14F4N8 and a molecular weight of 754.67 g/mol. Its IUPAC name is 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
PubChem CID153492815
Molecular FormulaC46H14F4N8
Molecular Weight754.67 g/mol
Exact Mass754.13
IUPAC Name5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-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#N)=C(F)/C1=C(/C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C46H14F4N8/c1-56-31-15-28(16-32(17-31)57-2)34(21-54)40-42-36(25-4-8-29(47)9-5-25)38-35(22-55)44(49)39(33(20-53)27-13-23(18-51)12-24(14-27)19-52)41(38)37(26-6-10-30(48)11-7-26)43(42)46(58-3)45(40)50/h4-17H/b39-33-,40-34-
InChIKeyLMSGDDFJMAZQBB-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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (CID 153492815) is 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-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#N)=C(F)/C1=C(/C#N)c1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The InChIKey is LMSGDDFJMAZQBB-LYDIVBJWSA-N. The full InChI is InChI=1S/C46H14F4N8/c1-56-31-15-28(16-32(17-31)57-2)34(21-54)40-42-36(25-4-8-29(47)9-5-25)38-35(22-55)44(49)39(33(20-53)27-13-23(18-51)12-24(14-27)19-52)41(38)37(26-6-10-30(48)11-7-26)43(42)46(58-3)45(40)50/h4-17H/b39-33-,40-34-.
What are the key properties of 5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
5-[(E)-cyano-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-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-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-4,8-bis(4-fluorophenyl)-7-isocyano-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153492815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).