dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)

C50H72NO4PPdS+2 — CID 171922511

IUPACdicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)
SMILESCC(C)Oc1cccc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[PH+](C1CCCCC1)C1CCCCC1.CS(=O)(=O)O.C[N-]c1ccccc1-c1ccccc1.[Pd+2]
InChIInChI=1S/C36H55OP.C13H12N.CH4O3S.Pd/c1-24(2)28-22-32(25(3)4)35(33(23-28)26(5)6)31-20-15-21-34(37-27(7)8)36(31)38(29-16-11-9-12-17-29)30-18-13-10-14-19-30;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h15,20-27,29-30H,9-14,16-19H2,1-8H3;2-10H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p+1
InChIKeyPOWMBSUTJVXMQR-UHFFFAOYSA-O
MW920.59 g/mol
LogP14.51
Rot. Bonds11

About dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)

dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) (PubChem CID 171922511) has the molecular formula C50H72NO4PPdS+2 and a molecular weight of 920.59 g/mol. Its IUPAC name is dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+).

Molecular Properties

Compound Namedicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)
PubChem CID171922511
Molecular FormulaC50H72NO4PPdS+2
Molecular Weight920.59 g/mol
Exact Mass919.39
IUPAC Namedicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)
SMILESCC(C)Oc1cccc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[PH+](C1CCCCC1)C1CCCCC1.CS(=O)(=O)O.C[N-]c1ccccc1-c1ccccc1.[Pd+2]
InChIInChI=1S/C36H55OP.C13H12N.CH4O3S.Pd/c1-24(2)28-22-32(25(3)4)35(33(23-28)26(5)6)31-20-15-21-34(37-27(7)8)36(31)38(29-16-11-9-12-17-29)30-18-13-10-14-19-30;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h15,20-27,29-30H,9-14,16-19H2,1-8H3;2-10H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p+1
InChIKeyPOWMBSUTJVXMQR-UHFFFAOYSA-O
XLogP14.51
TPSA77.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.59
LogP ≤ 514.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)?
The IUPAC name of dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) (CID 171922511) is dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+).
What is the SMILES notation for dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)?
The canonical SMILES for dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) is CC(C)Oc1cccc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[PH+](C1CCCCC1)C1CCCCC1.CS(=O)(=O)O.C[N-]c1ccccc1-c1ccccc1.[Pd+2].
What is the InChIKey of dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)?
The InChIKey is POWMBSUTJVXMQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H55OP.C13H12N.CH4O3S.Pd/c1-24(2)28-22-32(25(3)4)35(33(23-28)26(5)6)31-20-15-21-34(37-27(7)8)36(31)38(29-16-11-9-12-17-29)30-18-13-10-14-19-30;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h15,20-27,29-30H,9-14,16-19H2,1-8H3;2-10H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p+1.
What are the key properties of dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)?
dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) has a molecular weight of 920.59 g/mol, XLogP of 14.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) is sourced from PubChem (CID 171922511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).