bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide

C31H50BF3NO7P9S — CID 162183036

IUPACbis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide
SMILESCOC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(F)(F)F)o2)c(C)c1.PPP(P(P)P)P(P)P
InChIInChI=1S/C17H25BO4.C14H14F3NO3S.H11P9/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18;1-8-6-9(2)13(10(3)7-8)22(19,20)18-12-5-4-11(21-12)14(15,16)17;1-6-9(7(2)3)8(4)5/h8-11H,1-7H3;4-7,18H,1-3H3;6H,1-5H2
InChIKeyZPHIYPOHYFDCHU-UHFFFAOYSA-N
MW927.38 g/mol
LogP11.27
Rot. Bonds9

About bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide

bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide (PubChem CID 162183036) has the molecular formula C31H50BF3NO7P9S and a molecular weight of 927.38 g/mol. Its IUPAC name is bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Namebis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide
PubChem CID162183036
Molecular FormulaC31H50BF3NO7P9S
Molecular Weight927.38 g/mol
Exact Mass927.10
IUPAC Namebis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide
SMILESCOC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(F)(F)F)o2)c(C)c1.PPP(P(P)P)P(P)P
InChIInChI=1S/C17H25BO4.C14H14F3NO3S.H11P9/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18;1-8-6-9(2)13(10(3)7-8)22(19,20)18-12-5-4-11(21-12)14(15,16)17;1-6-9(7(2)3)8(4)5/h8-11H,1-7H3;4-7,18H,1-3H3;6H,1-5H2
InChIKeyZPHIYPOHYFDCHU-UHFFFAOYSA-N
XLogP11.27
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.38
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 142450911
2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride
CID 160686893
dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate
CID 158421366
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 164885254
methyl 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoate
CID 137433695
dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate
CID 158354259
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
methyl 2-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 141030376
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 11163291

Frequently Asked Questions

What is the IUPAC name of bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide?
The IUPAC name of bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide (CID 162183036) is bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide.
What is the SMILES notation for bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide?
The canonical SMILES for bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide is COC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(F)(F)F)o2)c(C)c1.PPP(P(P)P)P(P)P.
What is the InChIKey of bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide?
The InChIKey is ZPHIYPOHYFDCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4.C14H14F3NO3S.H11P9/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18;1-8-6-9(2)13(10(3)7-8)22(19,20)18-12-5-4-11(21-12)14(15,16)17;1-6-9(7(2)3)8(4)5/h8-11H,1-7H3;4-7,18H,1-3H3;6H,1-5H2.
What are the key properties of bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide?
bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide has a molecular weight of 927.38 g/mol, XLogP of 11.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide is sourced from PubChem (CID 162183036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).