6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C72H106N8O24P8 — CID 137282642

IUPAC6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCOP(=O)(Cc1cc2c(cc1CP(=O)(OCC)OCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(CP(=O)(OCC)OCC)c(CP(=O)(OCC)OCC)cc41)-c1cc(CP(=O)(OCC)OCC)c(CP(=O)(OCC)OCC)cc1-3)c1cc(CP(=O)(OCC)OCC)c(CP(=O)(OCC)OCC)cc21)OCC
InChIInChI=1S/C72H106N8O24P8/c1-17-89-105(81,90-18-2)41-49-33-57-58(34-50(49)42-106(82,91-19-3)92-20-4)66-73-65(57)77-67-59-35-51(43-107(83,93-21-5)94-22-6)52(44-108(84,95-23-7)96-24-8)36-60(59)69(74-67)79-71-63-39-55(47-111(87,101-29-13)102-30-14)56(48-112(88,103-31-15)104-32-16)40-64(63)72(76-71)80-70-62-38-54(46-110(86,99-27-11)100-28-12)53(37-61(62)68(75-70)78-66)45-109(85,97-25-9)98-26-10/h33-40H,17-32,41-48H2,1-16H3,(H2,73,74,75,76,77,78,79,80)
InChIKeyYTXGBRGCYSTTJI-UHFFFAOYSA-N
MW1715.46 g/mol
LogP21.00
Rot. Bonds48

About 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 137282642) has the molecular formula C72H106N8O24P8 and a molecular weight of 1715.46 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID137282642
Molecular FormulaC72H106N8O24P8
Molecular Weight1715.46 g/mol
Exact Mass1714.52
IUPAC Name6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCOP(=O)(Cc1cc2c(cc1CP(=O)(OCC)OCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(CP(=O)(OCC)OCC)c(CP(=O)(OCC)OCC)cc41)-c1cc(CP(=O)(OCC)OCC)c(CP(=O)(OCC)OCC)cc1-3)c1cc(CP(=O)(OCC)OCC)c(CP(=O)(OCC)OCC)cc21)OCC
InChIInChI=1S/C72H106N8O24P8/c1-17-89-105(81,90-18-2)41-49-33-57-58(34-50(49)42-106(82,91-19-3)92-20-4)66-73-65(57)77-67-59-35-51(43-107(83,93-21-5)94-22-6)52(44-108(84,95-23-7)96-24-8)36-60(59)69(74-67)79-71-63-39-55(47-111(87,101-29-13)102-30-14)56(48-112(88,103-31-15)104-32-16)40-64(63)72(76-71)80-70-62-38-54(46-110(86,99-27-11)100-28-12)53(37-61(62)68(75-70)78-66)45-109(85,97-25-9)98-26-10/h33-40H,17-32,41-48H2,1-16H3,(H2,73,74,75,76,77,78,79,80)
InChIKeyYTXGBRGCYSTTJI-UHFFFAOYSA-N
XLogP21.00
TPSA393.16 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds48
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.46
LogP ≤ 521.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Related Compounds

4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile
CID 135072070
tetraethyl 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylate
CID 177385987
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135414339
6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 177458198
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 11672595
5-(diethoxyphosphorylmethyl)-1H-pyrimidine-2,4-dione
CID 10515594
7,19,33,45-tetraethyl-9,21,31,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-8,20,32,44-tetrone
CID 137249912
7,21,31,45-tetraethyl-9,19,33,43-tetramethyl-2,7,9,14,19,21,26,31,33,38,43,45,49,50,51,52-hexadecazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene-8,20,32,44-tetrone
CID 137249910
6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 155397258
2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one
CID 167876412
1-(diethoxyphosphorylmethyl)phenanthrene
CID 141159184

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 137282642) is 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CCOP(=O)(Cc1cc2c(cc1CP(=O)(OCC)OCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(CP(=O)(OCC)OCC)c(CP(=O)(OCC)OCC)cc41)-c1cc(CP(=O)(OCC)OCC)c(CP(=O)(OCC)OCC)cc1-3)c1cc(CP(=O)(OCC)OCC)c(CP(=O)(OCC)OCC)cc21)OCC.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is YTXGBRGCYSTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H106N8O24P8/c1-17-89-105(81,90-18-2)41-49-33-57-58(34-50(49)42-106(82,91-19-3)92-20-4)66-73-65(57)77-67-59-35-51(43-107(83,93-21-5)94-22-6)52(44-108(84,95-23-7)96-24-8)36-60(59)69(74-67)79-71-63-39-55(47-111(87,101-29-13)102-30-14)56(48-112(88,103-31-15)104-32-16)40-64(63)72(76-71)80-70-62-38-54(46-110(86,99-27-11)100-28-12)53(37-61(62)68(75-70)78-66)45-109(85,97-25-9)98-26-10/h33-40H,17-32,41-48H2,1-16H3,(H2,73,74,75,76,77,78,79,80).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1715.46 g/mol, XLogP of 21.00, 48 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis(diethoxyphosphorylmethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 137282642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).