dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide

C48H67NO5PPdS+ — CID 153445895

About dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide

dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide (PubChem CID 153445895) has the molecular formula C48H67NO5PPdS+ and a molecular weight of 907.53 g/mol. Its IUPAC name is dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide.

Molecular Properties

• Compound Name: dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide
• PubChem CID: 153445895
• Molecular Formula: C48H67NO5PPdS+
• Molecular Weight: 907.53 g/mol
• Exact Mass: 906.35
• IUPAC Name: dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide
• SMILES: COc1ccc(CO)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[PH+](C1CCCCC1)C1CCCCC1.CS(=O)(=O)O.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2]
• InChI: InChI=1S/C35H53O2P.C12H9N.CH4O3S.Pd/c1-23(2)27-20-30(24(3)4)34(31(21-27)25(5)6)33-26(22-36)18-19-32(37-7)35(33)38(28-14-10-8-11-15-28)29-16-12-9-13-17-29;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h18-21,23-25,28-29,36H,8-17,22H2,1-7H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2/p+1
• InChIKey: IOAUGQPLWBDBSK-UHFFFAOYSA-O
• XLogP: 13.07
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.53
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide?

The IUPAC name of dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide (CID 153445895) is dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide.

What is the SMILES notation for dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide?

The canonical SMILES for dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide is COc1ccc(CO)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[PH+](C1CCCCC1)C1CCCCC1.CS(=O)(=O)O.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2].

What is the InChIKey of dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide?

The InChIKey is IOAUGQPLWBDBSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H53O2P.C12H9N.CH4O3S.Pd/c1-23(2)27-20-30(24(3)4)34(31(21-27)25(5)6)33-26(22-36)18-19-32(37-7)35(33)38(28-14-10-8-11-15-28)29-16-12-9-13-17-29;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h18-21,23-25,28-29,36H,8-17,22H2,1-7H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2/p+1.

What are the key properties of dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide?

dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide has a molecular weight of 907.53 g/mol, XLogP of 13.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclohexyl-[3-(hydroxymethyl)-6-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide is sourced from PubChem (CID 153445895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).