19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone

C42H30N6O6 — CID 102520400

IUPAC19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
SMILESO=C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)Nc2cccc(n2)NC(=O)c2cccc(c2)C(=O)Nc2cccc(n2)N1
InChIInChI=1S/C42H30N6O6/c49-37-23-53-31-20-18-25-8-1-3-12-29(25)39(31)40-30-13-4-2-9-26(30)19-21-32(40)54-24-38(50)46-34-15-7-17-36(44-34)48-42(52)28-11-5-10-27(22-28)41(51)47-35-16-6-14-33(43-35)45-37/h1-22H,23-24H2,(H2,43,45,47,49,51)(H2,44,46,48,50,52)
InChIKeyZQDILOORQCADQG-UHFFFAOYSA-N
MW714.74 g/mol
LogP7.30
Rot. Bonds

About 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone

19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone (PubChem CID 102520400) has the molecular formula C42H30N6O6 and a molecular weight of 714.74 g/mol. Its IUPAC name is 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone.

Molecular Properties

Compound Name19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
PubChem CID102520400
Molecular FormulaC42H30N6O6
Molecular Weight714.74 g/mol
Exact Mass714.22
IUPAC Name19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
SMILESO=C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)Nc2cccc(n2)NC(=O)c2cccc(c2)C(=O)Nc2cccc(n2)N1
InChIInChI=1S/C42H30N6O6/c49-37-23-53-31-20-18-25-8-1-3-12-29(25)39(31)40-30-13-4-2-9-26(30)19-21-32(40)54-24-38(50)46-34-15-7-17-36(44-34)48-42(52)28-11-5-10-27(22-28)41(51)47-35-16-6-14-33(43-35)45-37/h1-22H,23-24H2,(H2,43,45,47,49,51)(H2,44,46,48,50,52)
InChIKeyZQDILOORQCADQG-UHFFFAOYSA-N
XLogP7.30
TPSA160.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.74
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone with MolForge

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Related Compounds

22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone
CID 10930801
3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione
CID 102197712
tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid
CID 159937972
12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione
CID 132537273
21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
CID 132967251
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 10215193
4H-1,4-benzoxazin-3-one;naphthalene
CID 165122765
6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638104
6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene
CID 102160077

Frequently Asked Questions

What is the IUPAC name of 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone?
The IUPAC name of 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone (CID 102520400) is 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone.
What is the SMILES notation for 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone?
The canonical SMILES for 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone is O=C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)Nc2cccc(n2)NC(=O)c2cccc(c2)C(=O)Nc2cccc(n2)N1.
What is the InChIKey of 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone?
The InChIKey is ZQDILOORQCADQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N6O6/c49-37-23-53-31-20-18-25-8-1-3-12-29(25)39(31)40-30-13-4-2-9-26(30)19-21-32(40)54-24-38(50)46-34-15-7-17-36(44-34)48-42(52)28-11-5-10-27(22-28)41(51)47-35-16-6-14-33(43-35)45-37/h1-22H,23-24H2,(H2,43,45,47,49,51)(H2,44,46,48,50,52).
What are the key properties of 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone?
19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone has a molecular weight of 714.74 g/mol, XLogP of 7.30, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone is sourced from PubChem (CID 102520400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).