acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide

C47H44BNP3Rh- — CID 51050604

IUPACacetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide
SMILESCC#N.[Rh].c1ccc(P(C[B-](CP(c2ccccc2)c2ccccc2)(CP(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H41BP3.C2H3N.Rh/c1-8-22-39(23-9-1)46(36-47(40-24-10-2-11-25-40)41-26-12-3-13-27-41,37-48(42-28-14-4-15-29-42)43-30-16-5-17-31-43)38-49(44-32-18-6-19-33-44)45-34-20-7-21-35-45;1-2-3;/h1-35H,36-38H2;1H3;/q-1;;
InChIKeyGGVUOWJSAVPYKC-UHFFFAOYSA-N
MW829.52 g/mol
LogP8.89
Rot. Bonds13

About acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide

acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide (PubChem CID 51050604) has the molecular formula C47H44BNP3Rh- and a molecular weight of 829.52 g/mol. Its IUPAC name is acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide.

Molecular Properties

Compound Nameacetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide
PubChem CID51050604
Molecular FormulaC47H44BNP3Rh-
Molecular Weight829.52 g/mol
Exact Mass829.18
IUPAC Nameacetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide
SMILESCC#N.[Rh].c1ccc(P(C[B-](CP(c2ccccc2)c2ccccc2)(CP(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H41BP3.C2H3N.Rh/c1-8-22-39(23-9-1)46(36-47(40-24-10-2-11-25-40)41-26-12-3-13-27-41,37-48(42-28-14-4-15-29-42)43-30-16-5-17-31-43)38-49(44-32-18-6-19-33-44)45-34-20-7-21-35-45;1-2-3;/h1-35H,36-38H2;1H3;/q-1;;
InChIKeyGGVUOWJSAVPYKC-UHFFFAOYSA-N
XLogP8.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.52
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(diphenylphosphanylmethyl)-diphenylboranuide
CID 11204974
bis(acetonitrile);bis(copper(1+));bis(2-diphenylphosphanylethyl(diphenyl)phosphane);perchlorate
CID 10441227
pentakis(acetonitrile);bis(copper(1+));2-diphenylphosphanylethyl(diphenyl)phosphane;perchlorate
CID 10395690
bis(acetonitrile);bis(copper(1+));tris(2-diphenylphosphanylethyl(diphenyl)phosphane);diperchlorate
CID 11982236
bis(acetonitrile);N,N-bis(diphenylphosphanylmethyl)aniline;palladium(2+);ditetrafluoroborate
CID 18692455
bis(acetonitrile);2-methylsulfanylethyl(diphenyl)phosphane;palladium(2+);ditetrafluoroborate
CID 11308073
bis(acetonitrile);1,1'-biphenyl
CID 175366291
bis(acetonitrile);3-diphenylphosphanylpropyl(diphenyl)phosphane;palladium(2+);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 11982150
3-[methyl(phenyl)phosphanyl]propanenitrile
CID 86160293
acetonitrile;ethane;toluene
CID 91141912
CID 136690961
CID 136690961
ethyl-phenyl-(4-phenylphenyl)phosphane
CID 21301209

Frequently Asked Questions

What is the IUPAC name of acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide?
The IUPAC name of acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide (CID 51050604) is acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide.
What is the SMILES notation for acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide?
The canonical SMILES for acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide is CC#N.[Rh].c1ccc(P(C[B-](CP(c2ccccc2)c2ccccc2)(CP(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide?
The InChIKey is GGVUOWJSAVPYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41BP3.C2H3N.Rh/c1-8-22-39(23-9-1)46(36-47(40-24-10-2-11-25-40)41-26-12-3-13-27-41,37-48(42-28-14-4-15-29-42)43-30-16-5-17-31-43)38-49(44-32-18-6-19-33-44)45-34-20-7-21-35-45;1-2-3;/h1-35H,36-38H2;1H3;/q-1;;.
What are the key properties of acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide?
acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide has a molecular weight of 829.52 g/mol, XLogP of 8.89, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;rhodium;tris(diphenylphosphanylmethyl)-phenylboranuide is sourced from PubChem (CID 51050604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).