acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate

C31H51F6IrN2P3-2 — CID 139111073

IUPACacetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate
SMILESCC#N.CC(C)(C)P(Cc1cccc(CP(C(C)(C)C)C(C)(C)C)n1)C(C)(C)C.F[P-](F)(F)(F)(F)F.[Ir].[c-]1ccccc1
InChIInChI=1S/C23H43NP2.C6H5.C2H3N.F6P.Ir/c1-20(2,3)25(21(4,5)6)16-18-14-13-15-19(24-18)17-26(22(7,8)9)23(10,11)12;1-2-4-6-5-3-1;1-2-3;1-7(2,3,4,5)6;/h13-15H,16-17H2,1-12H3;1-5H;1H3;;/q;-1;;-1;
InChIKeyGDBAULBMIYWLOU-UHFFFAOYSA-N
MW850.89 g/mol
LogP13.64
Rot. Bonds4

About acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate

acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate (PubChem CID 139111073) has the molecular formula C31H51F6IrN2P3-2 and a molecular weight of 850.89 g/mol. Its IUPAC name is acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate.

Molecular Properties

Compound Nameacetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate
PubChem CID139111073
Molecular FormulaC31H51F6IrN2P3-2
Molecular Weight850.89 g/mol
Exact Mass851.28
IUPAC Nameacetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate
SMILESCC#N.CC(C)(C)P(Cc1cccc(CP(C(C)(C)C)C(C)(C)C)n1)C(C)(C)C.F[P-](F)(F)(F)(F)F.[Ir].[c-]1ccccc1
InChIInChI=1S/C23H43NP2.C6H5.C2H3N.F6P.Ir/c1-20(2,3)25(21(4,5)6)16-18-14-13-15-19(24-18)17-26(22(7,8)9)23(10,11)12;1-2-4-6-5-3-1;1-2-3;1-7(2,3,4,5)6;/h13-15H,16-17H2,1-12H3;1-5H;1H3;;/q;-1;;-1;
InChIKeyGDBAULBMIYWLOU-UHFFFAOYSA-N
XLogP13.64
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.89
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl-[[6-[di(propan-2-yl)phosphanylmethyl]-2-pyridinyl]methyl]phosphane
CID 102310635
ditert-butyl-[(6-phenyl-2-pyridinyl)methyl]phosphane
CID 122232365
bis(bromopalladium(1+));bis(ditert-butyl(phenylmethyl)phosphane)
CID 54708682
2-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-(2-diphenylphosphanylphenyl)ethanimine
CID 139489483
carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone
CID 159421006
ditert-butyl(1,10-phenanthrolin-2-ylmethyl)phosphane
CID 122456424
ditert-butyl-[[8-(ditert-butylphosphanylmethyl)naphthalen-1-yl]methyl]phosphane
CID 102468817
1-ditert-butylphosphanyl-1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-3-phenylpropan-2-imine
CID 153284866
ditert-butyl-[[6-(ditert-butylarsanylmethyl)-2-pyridinyl]methyl]arsane
CID 102189383
zinc;acetonitrile;N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-2-[2-[(6-pyridin-2-yl-2-pyridinyl)methylamino]phenyl]aniline;dihexafluorophosphate
CID 139159406
carbon monoxide;ditert-butyl-[(6-pyridin-2-yl-2-pyridinyl)methyl]phosphane;hydride;1-hydroxyethanolate;ruthenium(2+)
CID 70679274
ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
CID 87241692

Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate?
The IUPAC name of acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate (CID 139111073) is acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate.
What is the SMILES notation for acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate?
The canonical SMILES for acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate is CC#N.CC(C)(C)P(Cc1cccc(CP(C(C)(C)C)C(C)(C)C)n1)C(C)(C)C.F[P-](F)(F)(F)(F)F.[Ir].[c-]1ccccc1.
What is the InChIKey of acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate?
The InChIKey is GDBAULBMIYWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NP2.C6H5.C2H3N.F6P.Ir/c1-20(2,3)25(21(4,5)6)16-18-14-13-15-19(24-18)17-26(22(7,8)9)23(10,11)12;1-2-4-6-5-3-1;1-2-3;1-7(2,3,4,5)6;/h13-15H,16-17H2,1-12H3;1-5H;1H3;;/q;-1;;-1;.
What are the key properties of acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate?
acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate has a molecular weight of 850.89 g/mol, XLogP of 13.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzene;ditert-butyl-[[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]methyl]phosphane;iridium;hexafluorophosphate is sourced from PubChem (CID 139111073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).