[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate

C48H48F6O12P2PdS2 — CID 12000536

IUPAC[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1.O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C46H44O4P2.2CHF3O3S.2H2O.Pd/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;2*2-1(3,4)8(5,6)7;;;/h9-24H,25-26H2,1-8H3;2*(H,5,6,7);2*1H2;/q;;;;;+2/p-2
InChIKeyYBEYSLOGXVIVCR-UHFFFAOYSA-L
MW1163.39 g/mol
LogP7.25
Rot. Bonds7

About [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate

[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate (PubChem CID 12000536) has the molecular formula C48H48F6O12P2PdS2 and a molecular weight of 1163.39 g/mol. Its IUPAC name is [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate.

Molecular Properties

Compound Name[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate
PubChem CID12000536
Molecular FormulaC48H48F6O12P2PdS2
Molecular Weight1163.39 g/mol
Exact Mass1162.10
IUPAC Name[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1.O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C46H44O4P2.2CHF3O3S.2H2O.Pd/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;2*2-1(3,4)8(5,6)7;;;/h9-24H,25-26H2,1-8H3;2*(H,5,6,7);2*1H2;/q;;;;;+2/p-2
InChIKeyYBEYSLOGXVIVCR-UHFFFAOYSA-L
XLogP7.25
TPSA214.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.39
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate?
The IUPAC name of [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate (CID 12000536) is [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate.
What is the SMILES notation for [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate?
The canonical SMILES for [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1.O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pd+2].
What is the InChIKey of [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate?
The InChIKey is YBEYSLOGXVIVCR-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H44O4P2.2CHF3O3S.2H2O.Pd/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;2*2-1(3,4)8(5,6)7;;;/h9-24H,25-26H2,1-8H3;2*(H,5,6,7);2*1H2;/q;;;;;+2/p-2.
What are the key properties of [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate?
[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate has a molecular weight of 1163.39 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;palladium(2+);bis(trifluoromethanesulfonate);dihydrate is sourced from PubChem (CID 12000536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).