Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate

C₃₈H₃₂F₆N₈O₈PtS₂ — CID 139174364

About Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate

Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate (PubChem CID 139174364) has the molecular formula C₃₈H₃₂F₆N₈O₈PtS₂ and a molecular weight of 1101.92 g/mol. Its IUPAC name is bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate.

Molecular Properties

• Compound Name: Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate
• PubChem CID: 139174364
• Molecular Formula: C₃₈H₃₂F₆N₈O₈PtS₂
• Molecular Weight: 1101.92 g/mol
• Exact Mass: 1101.13
• IUPAC Name: bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate
• SMILES: N#Cc1ccccc1CN(c1ccccn1)c1ccccn1.N#Cc1ccccc1CN(c1ccccn1)c1ccccn1.O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pt+2]
• InChI: InChI=1S/2C18H14N4.2CHF3O3S.2H2O.Pt/c2*19-13-15-7-1-2-8-16(15)14-22(17-9-3-5-11-20-17)18-10-4-6-12-21-18;2*2-1(3,4)8(5,6)7;;;/h2*1-12H,14H2;2*(H,5,6,7);2*1H2;/q;;;;;;+2/p-2
• InChIKey: DEWYLRMQUCIHRS-UHFFFAOYSA-L
• XLogP: 5.82
• TPSA: 283.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.92
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate?

The IUPAC name of Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate (CID 139174364) is bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate.

What is the SMILES notation for Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate?

The canonical SMILES for Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate is N#Cc1ccccc1CN(c1ccccn1)c1ccccn1.N#Cc1ccccc1CN(c1ccccn1)c1ccccn1.O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pt+2].

What is the InChIKey of Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate?

The InChIKey is DEWYLRMQUCIHRS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H14N4.2CHF3O3S.2H2O.Pt/c2*19-13-15-7-1-2-8-16(15)14-22(17-9-3-5-11-20-17)18-10-4-6-12-21-18;2*2-1(3,4)8(5,6)7;;;/h2*1-12H,14H2;2*(H,5,6,7);2*1H2;/q;;;;;;+2/p-2.

What are the key properties of Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate?

Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate has a molecular weight of 1101.92 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-[(dipyridin-2-ylamino)methyl]benzonitrile);platinum(2+);bis(trifluoromethanesulfonate);dihydrate is sourced from PubChem (CID 139174364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139174364 — identifiers, structure, computed properties (public domain)

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