2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C28H6F8N6 — CID 159188460

About 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159188460) has the molecular formula C28H6F8N6 and a molecular weight of 578.38 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159188460
• Molecular Formula: C28H6F8N6
• Molecular Weight: 578.38 g/mol
• Exact Mass: 578.05
• IUPAC Name: 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2cc3c(cc2=C1c1c(F)c(F)nc(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)nc(F)c1F
• InChI: InChI=1S/C28H6F8N6/c1-39-28(40-2)15-6-10-4-12-9(3-13(10)17(15)19-22(31)26(35)42-27(36)23(19)32)5-14(11(7-37)8-38)16(12)18-20(29)24(33)41-25(34)21(18)30/h3-4H,5-6H2
• InChIKey: ORFYHTKEIRYJPM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 82.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.38
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159188460) is 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2cc3c(cc2=C1c1c(F)c(F)nc(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)nc(F)c1F.

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

The InChIKey is ORFYHTKEIRYJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6F8N6/c1-39-28(40-2)15-6-10-4-12-9(3-13(10)17(15)19-22(31)26(35)42-27(36)23(19)32)5-14(11(7-37)8-38)16(12)18-20(29)24(33)41-25(34)21(18)30/h3-4H,5-6H2.

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

2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 578.38 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159188460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).