2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C30H14F2N4 — CID 162030957

About 2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 162030957) has the molecular formula C30H14F2N4 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 162030957
• Molecular Formula: C30H14F2N4
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.12
• IUPAC Name: 2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2cc3c(cc2=C1c1cccc(F)c1)CC(=C(C#N)C#N)C=3c1cccc(F)c1
• InChI: InChI=1S/C30H14F2N4/c1-35-30(36-2)27-14-20-12-24-19(11-25(20)29(27)18-6-4-8-23(32)10-18)13-26(21(15-33)16-34)28(24)17-5-3-7-22(31)9-17/h3-12H,13-14H2
• InChIKey: ZWFOBDVMEVKLGV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	4.87
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)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 162030957) is 2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2cc3c(cc2=C1c1cccc(F)c1)CC(=C(C#N)C#N)C=3c1cccc(F)c1.

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

The InChIKey is ZWFOBDVMEVKLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F2N4/c1-35-30(36-2)27-14-20-12-24-19(11-25(20)29(27)18-6-4-8-23(32)10-18)13-26(21(15-33)16-34)28(24)17-5-3-7-22(31)9-17/h3-12H,13-14H2.

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

2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 468.47 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 162030957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).