CID 176507743

C44H61NO5PPdS — CID 176507743

IUPAC—
SMILESCOc1ccc(OC)c(P(C(C)(C)C)C(C)(C)C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(=O)(=O)[O-].[NH-]c1ccccc1-c1[c]cccc1.[Pd+2]
InChIInChI=1S/C31H49O2P.C12H9N.CH4O3S.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyGSWFPIXWRUEIJW-UHFFFAOYSA-M
MW853.44 g/mol
LogP12.44
Rot. Bonds8

About CID 176507743

CID 176507743 (PubChem CID 176507743) has the molecular formula C44H61NO5PPdS and a molecular weight of 853.44 g/mol.

Molecular Properties

Compound NameCID 176507743
PubChem CID176507743
Molecular FormulaC44H61NO5PPdS
Molecular Weight853.44 g/mol
Exact Mass852.30
IUPAC Name—
SMILESCOc1ccc(OC)c(P(C(C)(C)C)C(C)(C)C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(=O)(=O)[O-].[NH-]c1ccccc1-c1[c]cccc1.[Pd+2]
InChIInChI=1S/C31H49O2P.C12H9N.CH4O3S.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyGSWFPIXWRUEIJW-UHFFFAOYSA-M
XLogP12.44
TPSA99.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.44
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-diphenylphosphane
CID 102481833
[3-ditert-butylphosphanyl-4-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]methanol
CID 135193691
[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-dimethylphosphane
CID 127262764
ditert-butyl-[3,6-dimethoxy-2-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 121483098
[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-di(propan-2-yl)phosphane
CID 127262770
ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonate;palladium(2+);2-phenylaniline
CID 129011198
2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)
CID 171689362
ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-methylsulfonyloxyphosphanium
CID 175089498
tritert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium
CID 129084965
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
ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
CID 159939308
[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-di(pyrrol-1-yl)phosphane
CID 58112654

Frequently Asked Questions

What is the IUPAC name of CID 176507743?
The IUPAC name of CID 176507743 (CID 176507743) is not available.
What is the SMILES notation for CID 176507743?
The canonical SMILES for CID 176507743 is COc1ccc(OC)c(P(C(C)(C)C)C(C)(C)C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(=O)(=O)[O-].[NH-]c1ccccc1-c1[c]cccc1.[Pd+2].
What is the InChIKey of CID 176507743?
The InChIKey is GSWFPIXWRUEIJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H49O2P.C12H9N.CH4O3S.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-1;;+2/p-1.
What are the key properties of CID 176507743?
CID 176507743 has a molecular weight of 853.44 g/mol, XLogP of 12.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176507743 is sourced from PubChem (CID 176507743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).