1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate

C42H54N3O18P3 — CID 154501991

IUPAC1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)=COP1(OC=C(C)OC(=O)C(=C)C)=NP(OC=C(C)OC(=O)C(=C)C)(OC=C(C)OC(=O)C(=C)C)=NP(OC=C(C)OC(=O)C(=C)C)(OC=C(C)OC(=O)C(=C)C)=N1
InChIInChI=1S/C42H54N3O18P3/c1-25(2)37(46)58-31(13)19-52-64(53-20-32(14)59-38(47)26(3)4)43-65(54-21-33(15)60-39(48)27(5)6,55-22-34(16)61-40(49)28(7)8)45-66(44-64,56-23-35(17)62-41(50)29(9)10)57-24-36(18)63-42(51)30(11)12/h19-24H,1,3,5,7,9,11H2,2,4,6,8,10,12-18H3
InChIKeyFKSNDLPJLQYEDN-UHFFFAOYSA-N
MW981.82 g/mol
LogP11.82
Rot. Bonds24

About 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate

1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate (PubChem CID 154501991) has the molecular formula C42H54N3O18P3 and a molecular weight of 981.82 g/mol. Its IUPAC name is 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate
PubChem CID154501991
Molecular FormulaC42H54N3O18P3
Molecular Weight981.82 g/mol
Exact Mass981.26
IUPAC Name1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)=COP1(OC=C(C)OC(=O)C(=C)C)=NP(OC=C(C)OC(=O)C(=C)C)(OC=C(C)OC(=O)C(=C)C)=NP(OC=C(C)OC(=O)C(=C)C)(OC=C(C)OC(=O)C(=C)C)=N1
InChIInChI=1S/C42H54N3O18P3/c1-25(2)37(46)58-31(13)19-52-64(53-20-32(14)59-38(47)26(3)4)43-65(54-21-33(15)60-39(48)27(5)6,55-22-34(16)61-40(49)28(7)8)45-66(44-64,56-23-35(17)62-41(50)29(9)10)57-24-36(18)63-42(51)30(11)12/h19-24H,1,3,5,7,9,11H2,2,4,6,8,10,12-18H3
InChIKeyFKSNDLPJLQYEDN-UHFFFAOYSA-N
XLogP11.82
TPSA250.26 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.82
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate (CID 154501991) is 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)=COP1(OC=C(C)OC(=O)C(=C)C)=NP(OC=C(C)OC(=O)C(=C)C)(OC=C(C)OC(=O)C(=C)C)=NP(OC=C(C)OC(=O)C(=C)C)(OC=C(C)OC(=O)C(=C)C)=N1.
What is the InChIKey of 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate?
The InChIKey is FKSNDLPJLQYEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N3O18P3/c1-25(2)37(46)58-31(13)19-52-64(53-20-32(14)59-38(47)26(3)4)43-65(54-21-33(15)60-39(48)27(5)6,55-22-34(16)61-40(49)28(7)8)45-66(44-64,56-23-35(17)62-41(50)29(9)10)57-24-36(18)63-42(51)30(11)12/h19-24H,1,3,5,7,9,11H2,2,4,6,8,10,12-18H3.
What are the key properties of 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate?
1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate has a molecular weight of 981.82 g/mol, XLogP of 11.82, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4,4,6,6-pentakis[2-(2-methylprop-2-enoyloxy)prop-1-enoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]prop-1-en-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 154501991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).