2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane

C128H121Br4N12O21P — CID 165018253

IUPAC2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane
SMILESBrP(Br)Br.C.C.CCOC(=O)CCN1CN(C(c2ccccc2)c2ccccc2CN2C(=O)c3ccccc3C2=O)n2ccc(=O)c(OCc3ccccc3)c2C1=O.CCOC(=O)CCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.NN.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1ccccc1C(Br)c1ccccc1.O=C1c2ccccc2C(=O)N1Cc1ccccc1C(O)c1ccccc1.OCc1ccccc1C(O)c1ccccc1
InChIInChI=1S/C41H36N4O7.C22H16BrNO2.C22H17NO3.C19H21N3O5.C14H14O2.C8H5NO2.2CH4.Br3P.H4N2/c1-2-51-35(47)22-23-42-27-45(44-24-21-34(46)38(37(44)41(42)50)52-26-28-13-5-3-6-14-28)36(29-15-7-4-8-16-29)31-18-10-9-17-30(31)25-43-39(48)32-19-11-12-20-33(32)40(43)49;23-20(15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-24-21(25)18-12-6-7-13-19(18)22(24)26;24-20(15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-23-21(25)18-12-6-7-13-19(18)22(23)26;1-2-26-16(24)9-10-21-13-20-22-11-8-15(23)18(17(22)19(21)25)27-12-14-6-4-3-5-7-14;15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11;10-7-5-3-1-2-4-6(5)8(11)9-7;;;1-4(2)3;1-2/h3-21,24,36H,2,22-23,25-27H2,1H3;1-13,20H,14H2;1-13,20,24H,14H2;3-8,11,20H,2,9-10,12-13H2,1H3;1-9,14-16H,10H2;1-4H,(H,9,10,11);2*1H4;;1-2H2
InChIKeyKTOCKXVHVPPPTD-UHFFFAOYSA-N
MW2514.03 g/mol
LogP21.51
Rot. Bonds30

About 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane

2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane (PubChem CID 165018253) has the molecular formula C128H121Br4N12O21P and a molecular weight of 2514.03 g/mol. Its IUPAC name is 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane.

Molecular Properties

Compound Name2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane
PubChem CID165018253
Molecular FormulaC128H121Br4N12O21P
Molecular Weight2514.03 g/mol
Exact Mass2508.52
IUPAC Name2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane
SMILESBrP(Br)Br.C.C.CCOC(=O)CCN1CN(C(c2ccccc2)c2ccccc2CN2C(=O)c3ccccc3C2=O)n2ccc(=O)c(OCc3ccccc3)c2C1=O.CCOC(=O)CCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.NN.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1ccccc1C(Br)c1ccccc1.O=C1c2ccccc2C(=O)N1Cc1ccccc1C(O)c1ccccc1.OCc1ccccc1C(O)c1ccccc1
InChIInChI=1S/C41H36N4O7.C22H16BrNO2.C22H17NO3.C19H21N3O5.C14H14O2.C8H5NO2.2CH4.Br3P.H4N2/c1-2-51-35(47)22-23-42-27-45(44-24-21-34(46)38(37(44)41(42)50)52-26-28-13-5-3-6-14-28)36(29-15-7-4-8-16-29)31-18-10-9-17-30(31)25-43-39(48)32-19-11-12-20-33(32)40(43)49;23-20(15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-24-21(25)18-12-6-7-13-19(18)22(24)26;24-20(15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-23-21(25)18-12-6-7-13-19(18)22(23)26;1-2-26-16(24)9-10-21-13-20-22-11-8-15(23)18(17(22)19(21)25)27-12-14-6-4-3-5-7-14;15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11;10-7-5-3-1-2-4-6(5)8(11)9-7;;;1-4(2)3;1-2/h3-21,24,36H,2,22-23,25-27H2,1H3;1-13,20H,14H2;1-13,20,24H,14H2;3-8,11,20H,2,9-10,12-13H2,1H3;1-9,14-16H,10H2;1-4H,(H,9,10,11);2*1H4;;1-2H2
InChIKeyKTOCKXVHVPPPTD-UHFFFAOYSA-N
XLogP21.51
TPSA441.99 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002514.03
LogP ≤ 521.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane?
The IUPAC name of 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane (CID 165018253) is 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane.
What is the SMILES notation for 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane?
The canonical SMILES for 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane is BrP(Br)Br.C.C.CCOC(=O)CCN1CN(C(c2ccccc2)c2ccccc2CN2C(=O)c3ccccc3C2=O)n2ccc(=O)c(OCc3ccccc3)c2C1=O.CCOC(=O)CCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.NN.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1ccccc1C(Br)c1ccccc1.O=C1c2ccccc2C(=O)N1Cc1ccccc1C(O)c1ccccc1.OCc1ccccc1C(O)c1ccccc1.
What is the InChIKey of 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane?
The InChIKey is KTOCKXVHVPPPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4O7.C22H16BrNO2.C22H17NO3.C19H21N3O5.C14H14O2.C8H5NO2.2CH4.Br3P.H4N2/c1-2-51-35(47)22-23-42-27-45(44-24-21-34(46)38(37(44)41(42)50)52-26-28-13-5-3-6-14-28)36(29-15-7-4-8-16-29)31-18-10-9-17-30(31)25-43-39(48)32-19-11-12-20-33(32)40(43)49;23-20(15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-24-21(25)18-12-6-7-13-19(18)22(24)26;24-20(15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-23-21(25)18-12-6-7-13-19(18)22(23)26;1-2-26-16(24)9-10-21-13-20-22-11-8-15(23)18(17(22)19(21)25)27-12-14-6-4-3-5-7-14;15-10-12-8-4-5-9-13(12)14(16)11-6-2-1-3-7-11;10-7-5-3-1-2-4-6(5)8(11)9-7;;;1-4(2)3;1-2/h3-21,24,36H,2,22-23,25-27H2,1H3;1-13,20H,14H2;1-13,20,24H,14H2;3-8,11,20H,2,9-10,12-13H2,1H3;1-9,14-16H,10H2;1-4H,(H,9,10,11);2*1H4;;1-2H2.
What are the key properties of 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane?
2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane has a molecular weight of 2514.03 g/mol, XLogP of 21.51, 30 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bromo(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;ethyl 3-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-phenylmethyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-3-yl]propanoate;ethyl 3-(4,6-dioxo-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazin-3-yl)propanoate;hydrazine;[2-(hydroxymethyl)phenyl]-phenylmethanol;2-[[2-[hydroxy(phenyl)methyl]phenyl]methyl]isoindole-1,3-dione;isoindole-1,3-dione;methane;tribromophosphane is sourced from PubChem (CID 165018253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).