tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate

C48H54N10O16Rh2 — CID 139156750

About tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate

tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate (PubChem CID 139156750) has the molecular formula C48H54N10O16Rh2 and a molecular weight of 1232.83 g/mol. Its IUPAC name is tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate.

Molecular Properties

• Compound Name: tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate
• PubChem CID: 139156750
• Molecular Formula: C48H54N10O16Rh2
• Molecular Weight: 1232.83 g/mol
• Exact Mass: 1232.18
• IUPAC Name: tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate
• SMILES: C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].N#CC(C#N)=C(C#N)c1c[nH]c2ncccc12.N#CC(C#N)=C(C#N)c1c[nH]c2ncccc12.[Rh+2].[Rh+2]
• InChI: InChI=1S/2C12H5N5.4C4H8O2.4C2H4O2.2Rh/c2*13-4-8(5-14)10(6-15)11-7-17-12-9(11)2-1-3-16-12;4*1-2-6-4-3-5-1;4*1-2(3)4;;/h2*1-3,7H,(H,16,17);4*1-4H2;4*1H3,(H,3,4);;/q;;;;;;;;;;2*+2/p-4
• InChIKey: XMTMFUNVNYKFHQ-UHFFFAOYSA-J
• XLogP: -1.07
• TPSA: 434.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1232.83
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate?

The IUPAC name of tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate (CID 139156750) is tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate.

What is the SMILES notation for tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate?

The canonical SMILES for tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate is C1COCCO1.C1COCCO1.C1COCCO1.C1COCCO1.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].N#CC(C#N)=C(C#N)c1c[nH]c2ncccc12.N#CC(C#N)=C(C#N)c1c[nH]c2ncccc12.[Rh+2].[Rh+2].

What is the InChIKey of tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate?

The InChIKey is XMTMFUNVNYKFHQ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H5N5.4C4H8O2.4C2H4O2.2Rh/c2*13-4-8(5-14)10(6-15)11-7-17-12-9(11)2-1-3-16-12;4*1-2-6-4-3-5-1;4*1-2(3)4;;/h2*1-3,7H,(H,16,17);4*1-4H2;4*1H3,(H,3,4);;/q;;;;;;;;;;2*+2/p-4.

What are the key properties of tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate?

tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate has a molecular weight of 1232.83 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(1,4-dioxane);bis(2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethene-1,1,2-tricarbonitrile);bis(rhodium(2+));tetraacetate is sourced from PubChem (CID 139156750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).