2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+)

C22H12N6Pt — CID 58704401

IUPAC2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+)
SMILES[C-]#[N+]C(C#N)=C(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.[Pt+2]
InChIInChI=1S/C22H12N6.Pt/c1-24-21(16-23)22(17-6-2-8-19(14-17)27-12-4-10-25-27)18-7-3-9-20(15-18)28-13-5-11-26-28;/h2-13H;/q-2;+2
InChIKeyGOKNQHUTYOZFDX-UHFFFAOYSA-N
MW555.46 g/mol
LogP3.86
Rot. Bonds4

About 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+)

2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+) (PubChem CID 58704401) has the molecular formula C22H12N6Pt and a molecular weight of 555.46 g/mol. Its IUPAC name is 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+).

Molecular Properties

Compound Name2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+)
PubChem CID58704401
Molecular FormulaC22H12N6Pt
Molecular Weight555.46 g/mol
Exact Mass555.08
IUPAC Name2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+)
SMILES[C-]#[N+]C(C#N)=C(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.[Pt+2]
InChIInChI=1S/C22H12N6.Pt/c1-24-21(16-23)22(17-6-2-8-19(14-17)27-12-4-10-25-27)18-7-3-9-20(15-18)28-13-5-11-26-28;/h2-13H;/q-2;+2
InChIKeyGOKNQHUTYOZFDX-UHFFFAOYSA-N
XLogP3.86
TPSA63.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+)?
The IUPAC name of 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+) (CID 58704401) is 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+).
What is the SMILES notation for 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+)?
The canonical SMILES for 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+) is [C-]#[N+]C(C#N)=C(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.[Pt+2].
What is the InChIKey of 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+)?
The InChIKey is GOKNQHUTYOZFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N6.Pt/c1-24-21(16-23)22(17-6-2-8-19(14-17)27-12-4-10-25-27)18-7-3-9-20(15-18)28-13-5-11-26-28;/h2-13H;/q-2;+2.
What are the key properties of 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+)?
2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+) has a molecular weight of 555.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-3,3-bis(3-pyrazol-1-ylbenzene-2-id-1-yl)prop-2-enenitrile;platinum(2+) is sourced from PubChem (CID 58704401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).