6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum

About 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum

6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum (PubChem CID 91865598) has the molecular formula C21H14N5O2Pt- and a molecular weight of 563.45 g/mol. Its IUPAC name is 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum.

Molecular Properties

Compound Name	6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum
PubChem CID	91865598
Molecular Formula	C21H14N5O2Pt-
Molecular Weight	563.45 g/mol
Exact Mass	563.08
IUPAC Name	6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum
SMILES	[C-]#[N+]c1nc(C#N)c[c-]c1-c1cccc(C(C)(C)c2cccc(C(=O)O)n2)n1.[Pt]
InChI	InChI=1S/C21H14N5O2.Pt/c1-21(2,18-9-5-7-16(26-18)20(27)28)17-8-4-6-15(25-17)14-11-10-13(12-22)24-19(14)23-3;/h4-10H,1-2H3,(H,27,28);/q-1;
InChIKey	IBTLVWAYEYZVAI-UHFFFAOYSA-N
XLogP	3.78
TPSA	104.12 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum?

The IUPAC name of 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum (CID 91865598) is 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum.

What is the SMILES notation for 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum?

The canonical SMILES for 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum is [C-]#[N+]c1nc(C#N)c[c-]c1-c1cccc(C(C)(C)c2cccc(C(=O)O)n2)n1.[Pt].

What is the InChIKey of 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum?

The InChIKey is IBTLVWAYEYZVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N5O2.Pt/c1-21(2,18-9-5-7-16(26-18)20(27)28)17-8-4-6-15(25-17)14-11-10-13(12-22)24-19(14)23-3;/h4-10H,1-2H3,(H,27,28);/q-1;.

What are the key properties of 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum?

6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum has a molecular weight of 563.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-(6-cyano-2-isocyano-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid;platinum is sourced from PubChem (CID 91865598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).