bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate

C22H39B2F8FeN5OP2 — CID 15965771

IUPACbis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CC(C)P(Nc1cccc(NP(C(C)C)C(C)C)n1)C(C)C.F[B-](F)(F)F.F[B-](F)(F)F.[C-]#[O+].[Fe+2]
InChIInChI=1S/C17H33N3P2.2C2H3N.CO.2BF4.Fe/c1-12(2)21(13(3)4)19-16-10-9-11-17(18-16)20-22(14(5)6)15(7)8;2*1-2-3;1-2;2*2-1(3,4)5;/h9-15H,1-8H3,(H2,18,19,20);2*1H3;;;;/q;;;;2*-1;+2
InChIKeyHQCQPXIHKLNBNL-UHFFFAOYSA-N
MW680.99 g/mol
LogP9.95
Rot. Bonds8

About bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate

bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate (PubChem CID 15965771) has the molecular formula C22H39B2F8FeN5OP2 and a molecular weight of 680.99 g/mol. Its IUPAC name is bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate
PubChem CID15965771
Molecular FormulaC22H39B2F8FeN5OP2
Molecular Weight680.99 g/mol
Exact Mass681.20
IUPAC Namebis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate
SMILESCC#N.CC#N.CC(C)P(Nc1cccc(NP(C(C)C)C(C)C)n1)C(C)C.F[B-](F)(F)F.F[B-](F)(F)F.[C-]#[O+].[Fe+2]
InChIInChI=1S/C17H33N3P2.2C2H3N.CO.2BF4.Fe/c1-12(2)21(13(3)4)19-16-10-9-11-17(18-16)20-22(14(5)6)15(7)8;2*1-2-3;1-2;2*2-1(3,4)5;/h9-15H,1-8H3,(H2,18,19,20);2*1H3;;;;/q;;;;2*-1;+2
InChIKeyHQCQPXIHKLNBNL-UHFFFAOYSA-N
XLogP9.95
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.99
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate (CID 15965771) is bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate is CC#N.CC#N.CC(C)P(Nc1cccc(NP(C(C)C)C(C)C)n1)C(C)C.F[B-](F)(F)F.F[B-](F)(F)F.[C-]#[O+].[Fe+2].
What is the InChIKey of bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate?
The InChIKey is HQCQPXIHKLNBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3P2.2C2H3N.CO.2BF4.Fe/c1-12(2)21(13(3)4)19-16-10-9-11-17(18-16)20-22(14(5)6)15(7)8;2*1-2-3;1-2;2*2-1(3,4)5;/h9-15H,1-8H3,(H2,18,19,20);2*1H3;;;;/q;;;;2*-1;+2.
What are the key properties of bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate?
bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate has a molecular weight of 680.99 g/mol, XLogP of 9.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);2-N,6-N-bis[di(propan-2-yl)phosphanyl]pyridine-2,6-diamine;carbon monoxide;iron(2+);ditetrafluoroborate is sourced from PubChem (CID 15965771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).