carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium

C17H29ClOPPd+ — CID 140728178

IUPACcarbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium
SMILESCC(C)(C)[PH+](c1cccc2c1OCC2)C(C)(C)C.Cl[Pd+].[CH3-]
InChIInChI=1S/C16H25OP.CH3.ClH.Pd/c1-15(2,3)18(16(4,5)6)13-9-7-8-12-10-11-17-14(12)13;;;/h7-9H,10-11H2,1-6H3;1H3;1H;/q;-1;;+2
InChIKeyJETJNXXRRYHJQX-UHFFFAOYSA-N
MW422.27 g/mol
LogP5.20
Rot. Bonds1

About carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium

carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium (PubChem CID 140728178) has the molecular formula C17H29ClOPPd+ and a molecular weight of 422.27 g/mol. Its IUPAC name is carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium.

Molecular Properties

Compound Namecarbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium
PubChem CID140728178
Molecular FormulaC17H29ClOPPd+
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Namecarbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium
SMILESCC(C)(C)[PH+](c1cccc2c1OCC2)C(C)(C)C.Cl[Pd+].[CH3-]
InChIInChI=1S/C16H25OP.CH3.ClH.Pd/c1-15(2,3)18(16(4,5)6)13-9-7-8-12-10-11-17-14(12)13;;;/h7-9H,10-11H2,1-6H3;1H3;1H;/q;-1;;+2
InChIKeyJETJNXXRRYHJQX-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.27
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

ethane;7-methyl-2,3-dihydro-1-benzofuran
CID 91503061
2,3-dihydro-1-benzofuran-7-amine;hydrobromide
CID 168986288
7-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran
CID 173236217
7-ethynyl-2,3-dihydro-1-benzofuran
CID 114746798
7-(3-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114747050
1-(2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-1-amine
CID 114745358
4-(2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-one
CID 114746860
1-(3-chlorophenyl)-1-(2,3-dihydro-1-benzofuran-7-yl)ethanamine
CID 114743831
7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 23543625
1-(2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 68614116
2-(2,3-dihydro-1-benzofuran-7-yl)-1-methoxypropan-2-amine
CID 114743871
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085

Frequently Asked Questions

What is the IUPAC name of carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium?
The IUPAC name of carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium (CID 140728178) is carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium.
What is the SMILES notation for carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium?
The canonical SMILES for carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium is CC(C)(C)[PH+](c1cccc2c1OCC2)C(C)(C)C.Cl[Pd+].[CH3-].
What is the InChIKey of carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium?
The InChIKey is JETJNXXRRYHJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25OP.CH3.ClH.Pd/c1-15(2,3)18(16(4,5)6)13-9-7-8-12-10-11-17-14(12)13;;;/h7-9H,10-11H2,1-6H3;1H3;1H;/q;-1;;+2.
What are the key properties of carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium?
carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium has a molecular weight of 422.27 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chloropalladium(1+);ditert-butyl(2,3-dihydro-1-benzofuran-7-yl)phosphanium is sourced from PubChem (CID 140728178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).