bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate

C42H56F24N8O8P4Re2-8 — CID 139057412

About bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate

bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate (PubChem CID 139057412) has the molecular formula C42H56F24N8O8P4Re2-8 and a molecular weight of 1753.22 g/mol. Its IUPAC name is bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate.

Molecular Properties

• Compound Name: bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate
• PubChem CID: 139057412
• Molecular Formula: C42H56F24N8O8P4Re2-8
• Molecular Weight: 1753.22 g/mol
• Exact Mass: 1754.19
• IUPAC Name: bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate
• SMILES: CC(C)=O.CC(C)=O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O.O.[O-2].[O-2].[Re].[Re].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
• InChI: InChI=1S/2C18H18N4.2C3H6O.4F6P.4H2O.2O.2Re/c2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*1-3(2)4;4*1-7(2,3,4,5)6;;;;;;;;/h2*1-12H,13-15H2;2*1-2H3;;;;;4*1H2;;;;/q;;;;4*-1;;;;;2*-2
• InChIKey: SSQYKIZZEAIBET-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 300.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1753.22
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate?

The IUPAC name of bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate (CID 139057412) is bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate.

What is the SMILES notation for bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate?

The canonical SMILES for bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate is CC(C)=O.CC(C)=O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O.O.[O-2].[O-2].[Re].[Re].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.

What is the InChIKey of bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate?

The InChIKey is SSQYKIZZEAIBET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18N4.2C3H6O.4F6P.4H2O.2O.2Re/c2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*1-3(2)4;4*1-7(2,3,4,5)6;;;;;;;;/h2*1-12H,13-15H2;2*1-2H3;;;;;4*1H2;;;;/q;;;;4*-1;;;;;2*-2;;.

What are the key properties of bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate?

bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate has a molecular weight of 1753.22 g/mol, XLogP of 17.33, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate is sourced from PubChem (CID 139057412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).