bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate

C38H40Mn2N4O12 — CID 139055666

About bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate

bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate (PubChem CID 139055666) has the molecular formula C38H40Mn2N4O12 and a molecular weight of 854.63 g/mol. Its IUPAC name is bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate.

Molecular Properties

• Compound Name: bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate
• PubChem CID: 139055666
• Molecular Formula: C38H40Mn2N4O12
• Molecular Weight: 854.63 g/mol
• Exact Mass: 854.14
• IUPAC Name: bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate
• SMILES: O.O.O.O.O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.[Mn+2].[Mn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C10H8N2.2C9H10O4.2Mn.4H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*10-8(11)6-4-1-2-5(3-4)7(6)9(12)13;;;;;;/h2*1-8H;2*1-2,4-7H,3H2,(H,10,11)(H,12,13);;;4*1H2/q;;;;2*+2;;;;/p-4/t;;2*4-,5+,6+,7-
• InChIKey: CTWIIIONYRNZGW-DKBOMQOPSA-J
• XLogP: -3.17
• TPSA: 338.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.63
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate?

The IUPAC name of bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate (CID 139055666) is bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate.

What is the SMILES notation for bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate?

The canonical SMILES for bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate is O.O.O.O.O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.[Mn+2].[Mn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate?

The InChIKey is CTWIIIONYRNZGW-DKBOMQOPSA-J. The full InChI is InChI=1S/2C10H8N2.2C9H10O4.2Mn.4H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*10-8(11)6-4-1-2-5(3-4)7(6)9(12)13;;;;;;/h2*1-8H;2*1-2,4-7H,3H2,(H,10,11)(H,12,13);;;4*1H2/q;;;;2*+2;;;;/p-4/t;;2*4-,5+,6+,7-;;;;;;.

What are the key properties of bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate?

bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate has a molecular weight of 854.63 g/mol, XLogP of -3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1S,2S,3R,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine);tetrahydrate is sourced from PubChem (CID 139055666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).