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

C48H14F8N8 — CID 153492835

IUPAC5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc1)c1c(c2-c2ccc(C(F)(F)F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(F)=C1C#N
InChIInChI=1S/C48H14F8N8/c1-62-31-15-28(16-32(17-31)63-2)34(21-60)40-42-37(26-6-10-30(11-7-26)48(54,55)56)41-38(36(43(42)46(64-3)45(40)50)25-4-8-29(9-5-25)47(51,52)53)35(22-61)44(49)39(41)33(20-59)27-13-23(18-57)12-24(14-27)19-58/h4-17H/b39-33-,40-34-
InChIKeyCMPAEKVPFYVIGP-LYDIVBJWSA-N
MW854.68 g/mol
LogP13.56
Rot. Bonds4

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

5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (PubChem CID 153492835) has the molecular formula C48H14F8N8 and a molecular weight of 854.68 g/mol. Its IUPAC name is 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-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-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
PubChem CID153492835
Molecular FormulaC48H14F8N8
Molecular Weight854.68 g/mol
Exact Mass854.12
IUPAC Name5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc1)c1c(c2-c2ccc(C(F)(F)F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(F)=C1C#N
InChIInChI=1S/C48H14F8N8/c1-62-31-15-28(16-32(17-31)63-2)34(21-60)40-42-37(26-6-10-30(11-7-26)48(54,55)56)41-38(36(43(42)46(64-3)45(40)50)25-4-8-29(9-5-25)47(51,52)53)35(22-61)44(49)39(41)33(20-59)27-13-23(18-57)12-24(14-27)19-58/h4-17H/b39-33-,40-34-
InChIKeyCMPAEKVPFYVIGP-LYDIVBJWSA-N
XLogP13.56
TPSA132.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.68
LogP ≤ 513.56
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-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-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-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (CID 153492835) is 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-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-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-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-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc1)c1c(c2-c2ccc(C(F)(F)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-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
The InChIKey is CMPAEKVPFYVIGP-LYDIVBJWSA-N. The full InChI is InChI=1S/C48H14F8N8/c1-62-31-15-28(16-32(17-31)63-2)34(21-60)40-42-37(26-6-10-30(11-7-26)48(54,55)56)41-38(36(43(42)46(64-3)45(40)50)25-4-8-29(9-5-25)47(51,52)53)35(22-61)44(49)39(41)33(20-59)27-13-23(18-57)12-24(14-27)19-58/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-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?
5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 854.68 g/mol, XLogP of 13.56, 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-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153492835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).