6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile

C34H6N12 — CID 138739080

About 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile

6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile (PubChem CID 138739080) has the molecular formula C34H6N12 and a molecular weight of 582.51 g/mol. Its IUPAC name is 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile
• PubChem CID: 138739080
• Molecular Formula: C34H6N12
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.08
• IUPAC Name: 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(C#N)cc(C#N)n2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1cc(C#N)cc(C#N)n1)C3=C(C#N)C#N
• InChI: InChI=1S/C34H6N12/c35-7-17-1-21(13-41)45-29(3-17)33-27(15-43)23-5-26-24(6-25(23)31(33)19(9-37)10-38)28(16-44)34(32(26)20(11-39)12-40)30-4-18(8-36)2-22(14-42)46-30/h1-6H
• InChIKey: NHFLOLUSYGFFFQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 263.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile?

The IUPAC name of 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile (CID 138739080) is 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile.

What is the SMILES notation for 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile?

The canonical SMILES for 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile is N#CC(C#N)=C1C(c2cc(C#N)cc(C#N)n2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1cc(C#N)cc(C#N)n1)C3=C(C#N)C#N.

What is the InChIKey of 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile?

The InChIKey is NHFLOLUSYGFFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H6N12/c35-7-17-1-21(13-41)45-29(3-17)33-27(15-43)23-5-26-24(6-25(23)31(33)19(9-37)10-38)28(16-44)34(32(26)20(11-39)12-40)30-4-18(8-36)2-22(14-42)46-30/h1-6H.

What are the key properties of 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile?

6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile has a molecular weight of 582.51 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1,5-dicyano-3,7-bis(dicyanomethylidene)-6-(4,6-dicyano-2-pyridinyl)-s-indacen-2-yl]pyridine-2,4-dicarbonitrile is sourced from PubChem (CID 138739080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).