2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C34H15F9N4 — CID 158895345

About 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158895345) has the molecular formula C34H15F9N4 and a molecular weight of 650.50 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 158895345
• Molecular Formula: C34H15F9N4
• Molecular Weight: 650.50 g/mol
• Exact Mass: 650.12
• IUPAC Name: 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(C(F)(F)F)c3c(c(C(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C34H15F9N4/c1-16-6-4-7-17(10-16)26-24(31(46-2)47-3)13-23-28(26)29(33(38,39)40)22-12-21(19(14-44)15-45)25(27(22)30(23)34(41,42)43)18-8-5-9-20(11-18)32(35,36)37/h4-11H,12-13H2,1H3
• InChIKey: GIQXPVZAMVNELQ-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.50
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158895345) is 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(C(F)(F)F)c3c(c(C(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is GIQXPVZAMVNELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H15F9N4/c1-16-6-4-7-17(10-16)26-24(31(46-2)47-3)13-23-28(26)29(33(38,39)40)22-12-21(19(14-44)15-45)25(27(22)30(23)34(41,42)43)18-8-5-9-20(11-18)32(35,36)37/h4-11H,12-13H2,1H3.

What are the key properties of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 650.50 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158895345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).