(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+)

C44H67NO4PPdS+ — CID 170941601

IUPAC(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+)
SMILESCOc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)O.[NH-]C1CC=CC=C1C1=CC=CC[CH-]1.[Pd+2]
InChIInChI=1S/C31H49OP.C12H13N.CH4O3S.Pd/c1-19(2)23-17-24(20(3)4)28(25(18-23)21(5)6)27-22(7)15-16-26(32-14)29(27)33(30(8,9)10)31(11,12)13;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-2,4-8,12-13H,3,9H2;1H3,(H,2,3,4);/q;-2;;+2/p+1
InChIKeyBAFUHFXPIUVCNR-UHFFFAOYSA-O
MW843.48 g/mol
LogP12.36
Rot. Bonds7

About (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+)

(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+) (PubChem CID 170941601) has the molecular formula C44H67NO4PPdS+ and a molecular weight of 843.48 g/mol. Its IUPAC name is (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+).

Molecular Properties

Compound Name(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+)
PubChem CID170941601
Molecular FormulaC44H67NO4PPdS+
Molecular Weight843.48 g/mol
Exact Mass842.36
IUPAC Name(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+)
SMILESCOc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)O.[NH-]C1CC=CC=C1C1=CC=CC[CH-]1.[Pd+2]
InChIInChI=1S/C31H49OP.C12H13N.CH4O3S.Pd/c1-19(2)23-17-24(20(3)4)28(25(18-23)21(5)6)27-22(7)15-16-26(32-14)29(27)33(30(8,9)10)31(11,12)13;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-2,4-8,12-13H,3,9H2;1H3,(H,2,3,4);/q;-2;;+2/p+1
InChIKeyBAFUHFXPIUVCNR-UHFFFAOYSA-O
XLogP12.36
TPSA87.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.48
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+)?
The IUPAC name of (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+) (CID 170941601) is (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+).
What is the SMILES notation for (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+)?
The canonical SMILES for (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+) is COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)O.[NH-]C1CC=CC=C1C1=CC=CC[CH-]1.[Pd+2].
What is the InChIKey of (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+)?
The InChIKey is BAFUHFXPIUVCNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H49OP.C12H13N.CH4O3S.Pd/c1-19(2)23-17-24(20(3)4)28(25(18-23)21(5)6)27-22(7)15-16-26(32-14)29(27)33(30(8,9)10)31(11,12)13;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-2,4-8,12-13H,3,9H2;1H3,(H,2,3,4);/q;-2;;+2/p+1.
What are the key properties of (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+)?
(2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+) has a molecular weight of 843.48 g/mol, XLogP of 12.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)azanide;ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+) is sourced from PubChem (CID 170941601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).