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

C60H24F6N8 — CID 153492814

About 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-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]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (PubChem CID 153492814) has the molecular formula C60H24F6N8 and a molecular weight of 970.90 g/mol. Its IUPAC name is 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
• PubChem CID: 153492814
• Molecular Formula: C60H24F6N8
• Molecular Weight: 970.90 g/mol
• Exact Mass: 970.20
• IUPAC Name: 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccccc2)/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(c2ccccc2)=C1C#N
• InChI: InChI=1S/C60H24F6N8/c1-72-43-25-40(26-44(27-43)73-2)46(31-70)53-51(36-12-8-5-9-13-36)58(74-3)57-49(37-14-18-41(19-15-37)59(61,62)63)54-47(32-71)48(35-10-6-4-7-11-35)52(45(30-69)39-23-33(28-67)22-34(24-39)29-68)55(54)50(56(53)57)38-16-20-42(21-17-38)60(64,65)66/h4-27H/b52-45+,53-46+
• InChIKey: FADUNQFJDIZSBK-NSHMRCKGSA-N
• XLogP: 16.02
• TPSA: 132.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.90
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-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]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (CID 153492814) is 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-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]-5-isocyano-2,6-diphenyl-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]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(c2ccccc2)/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(c2ccccc2)=C1C#N.

What is the InChIKey of 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile?

The InChIKey is FADUNQFJDIZSBK-NSHMRCKGSA-N. The full InChI is InChI=1S/C60H24F6N8/c1-72-43-25-40(26-44(27-43)73-2)46(31-70)53-51(36-12-8-5-9-13-36)58(74-3)57-49(37-14-18-41(19-15-37)59(61,62)63)54-47(32-71)48(35-10-6-4-7-11-35)52(45(30-69)39-23-33(28-67)22-34(24-39)29-68)55(54)50(56(53)57)38-16-20-42(21-17-38)60(64,65)66/h4-27H/b52-45+,53-46+.

What are the key properties of 5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-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]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 970.90 g/mol, XLogP of 16.02, 6 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]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153492814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).