[4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate

C66H72Br6N3O18P3 — CID 101036587

IUPAC[4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCc1ccc(OP2(Oc3ccc(COC(=O)C(C)(C)Br)cc3)=NP(Oc3ccc(COC(=O)C(C)(C)Br)cc3)(Oc3ccc(COC(=O)C(C)(C)Br)cc3)=NP(Oc3ccc(COC(=O)C(C)(C)Br)cc3)(Oc3ccc(COC(=O)C(C)(C)Br)cc3)=N2)cc1
InChIInChI=1S/C66H72Br6N3O18P3/c1-61(2,67)55(76)82-37-43-13-25-49(26-14-43)88-94(89-50-27-15-44(16-28-50)38-83-56(77)62(3,4)68)73-95(90-51-29-17-45(18-30-51)39-84-57(78)63(5,6)69,91-52-31-19-46(20-32-52)40-85-58(79)64(7,8)70)75-96(74-94,92-53-33-21-47(22-34-53)41-86-59(80)65(9,10)71)93-54-35-23-48(24-36-54)42-87-60(81)66(11,12)72/h13-36H,37-42H2,1-12H3
InChIKeyZKQORKOSAKBCBS-UHFFFAOYSA-N
MW1767.65 g/mol
LogP19.61
Rot. Bonds30

About [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate

[4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate (PubChem CID 101036587) has the molecular formula C66H72Br6N3O18P3 and a molecular weight of 1767.65 g/mol. Its IUPAC name is [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate
PubChem CID101036587
Molecular FormulaC66H72Br6N3O18P3
Molecular Weight1767.65 g/mol
Exact Mass1760.91
IUPAC Name[4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCc1ccc(OP2(Oc3ccc(COC(=O)C(C)(C)Br)cc3)=NP(Oc3ccc(COC(=O)C(C)(C)Br)cc3)(Oc3ccc(COC(=O)C(C)(C)Br)cc3)=NP(Oc3ccc(COC(=O)C(C)(C)Br)cc3)(Oc3ccc(COC(=O)C(C)(C)Br)cc3)=N2)cc1
InChIInChI=1S/C66H72Br6N3O18P3/c1-61(2,67)55(76)82-37-43-13-25-49(26-14-43)88-94(89-50-27-15-44(16-28-50)38-83-56(77)62(3,4)68)73-95(90-51-29-17-45(18-30-51)39-84-57(78)63(5,6)69,91-52-31-19-46(20-32-52)40-85-58(79)64(7,8)70)75-96(74-94,92-53-33-21-47(22-34-53)41-86-59(80)65(9,10)71)93-54-35-23-48(24-36-54)42-87-60(81)66(11,12)72/h13-36H,37-42H2,1-12H3
InChIKeyZKQORKOSAKBCBS-UHFFFAOYSA-N
XLogP19.61
TPSA250.26 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.65
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate with MolForge

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Related Compounds

benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
CID 132506763
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]methanamine
CID 23419286
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
[2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate
CID 101079210
(4-methoxyphenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172841
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672754
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
CID 67548633
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
4-[2-[4-[[4,6-bis[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-2,4,6-triphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]propan-2-yl]phenol
CID 177433190

Frequently Asked Questions

What is the IUPAC name of [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate?
The IUPAC name of [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate (CID 101036587) is [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate?
The canonical SMILES for [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCc1ccc(OP2(Oc3ccc(COC(=O)C(C)(C)Br)cc3)=NP(Oc3ccc(COC(=O)C(C)(C)Br)cc3)(Oc3ccc(COC(=O)C(C)(C)Br)cc3)=NP(Oc3ccc(COC(=O)C(C)(C)Br)cc3)(Oc3ccc(COC(=O)C(C)(C)Br)cc3)=N2)cc1.
What is the InChIKey of [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate?
The InChIKey is ZKQORKOSAKBCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72Br6N3O18P3/c1-61(2,67)55(76)82-37-43-13-25-49(26-14-43)88-94(89-50-27-15-44(16-28-50)38-83-56(77)62(3,4)68)73-95(90-51-29-17-45(18-30-51)39-84-57(78)63(5,6)69,91-52-31-19-46(20-32-52)40-85-58(79)64(7,8)70)75-96(74-94,92-53-33-21-47(22-34-53)41-86-59(80)65(9,10)71)93-54-35-23-48(24-36-54)42-87-60(81)66(11,12)72/h13-36H,37-42H2,1-12H3.
What are the key properties of [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate?
[4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate has a molecular weight of 1767.65 g/mol, XLogP of 19.61, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,4,4,6,6-pentakis[4-[(2-bromo-2-methylpropanoyl)oxymethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 101036587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).