hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate

C78H80F12FeN12O4P2 — CID 139160959

About hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate

hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate (PubChem CID 139160959) has the molecular formula C78H80F12FeN12O4P2 and a molecular weight of 1595.35 g/mol. Its IUPAC name is hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate
• PubChem CID: 139160959
• Molecular Formula: C78H80F12FeN12O4P2
• Molecular Weight: 1595.35 g/mol
• Exact Mass: 1594.51
• IUPAC Name: hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.COc1cc(C)c(-c2ccc(-c3cccc(-c4ccc(-c5c(C)cc(OC)cc5C)cn4)n3)nc2)c(C)c1.COc1cc(C)c(-c2ccc(-c3cccc(-c4ccc(-c5c(C)cc(OC)cc5C)cn4)n3)nc2)c(C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2]
• InChI: InChI=1S/2C33H31N3O2.6C2H3N.2F6P.Fe/c2*1-20-14-26(37-5)15-21(2)32(20)24-10-12-28(34-18-24)30-8-7-9-31(36-30)29-13-11-25(19-35-29)33-22(3)16-27(38-6)17-23(33)4;6*1-2-3;2*1-7(2,3,4,5)6;/h2*7-19H,1-6H3;6*1H3;;;/q;;;;;;;;2*-1;+2
• InChIKey: NYEAZDQQHGMNQI-UHFFFAOYSA-N
• XLogP: 25.52
• TPSA: 257.00 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.35
LogP ≤ 5	25.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate?

The IUPAC name of hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate (CID 139160959) is hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate.

What is the SMILES notation for hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate?

The canonical SMILES for hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.COc1cc(C)c(-c2ccc(-c3cccc(-c4ccc(-c5c(C)cc(OC)cc5C)cn4)n3)nc2)c(C)c1.COc1cc(C)c(-c2ccc(-c3cccc(-c4ccc(-c5c(C)cc(OC)cc5C)cn4)n3)nc2)c(C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].

What is the InChIKey of hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate?

The InChIKey is NYEAZDQQHGMNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H31N3O2.6C2H3N.2F6P.Fe/c2*1-20-14-26(37-5)15-21(2)32(20)24-10-12-28(34-18-24)30-8-7-9-31(36-30)29-13-11-25(19-35-29)33-22(3)16-27(38-6)17-23(33)4;6*1-2-3;2*1-7(2,3,4,5)6;/h2*7-19H,1-6H3;6*1H3;;;/q;;;;;;;;2*-1;+2.

What are the key properties of hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate?

hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate has a molecular weight of 1595.35 g/mol, XLogP of 25.52, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(acetonitrile);bis(2,6-bis[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pyridine);iron(2+);dihexafluorophosphate is sourced from PubChem (CID 139160959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).