24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid

C50H28N10O10S2 — CID 136845849

IUPAC24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)-c1nc3nc(nc4nc(nc5[nH]c([nH]c-2n1)c1ccc(CN2C(=O)c6ccccc6C2=O)cc51)-c1ccc(S(=O)(=O)O)cc1-4)-c1ccc(S(=O)(=O)O)cc1-3
InChIInChI=1S/C50H28N10O10S2/c61-47-31-5-1-2-6-32(31)48(62)59(47)21-23-9-13-27-35(17-23)43-52-39(27)51-40-28-14-10-24(22-60-49(63)33-7-3-4-8-34(33)50(60)64)18-36(28)44(53-40)58-46-38-20-26(72(68,69)70)12-16-30(38)42(57-46)56-45-37-19-25(71(65,66)67)11-15-29(37)41(54-43)55-45/h1-20H,21-22H2,(H,65,66,67)(H,68,69,70)(H2,51,52,53,54,55,56,57,58)
InChIKeyIJZWQBYHWFYJHA-UHFFFAOYSA-N
MW992.97 g/mol
LogP6.86
Rot. Bonds6

About 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid

24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid (PubChem CID 136845849) has the molecular formula C50H28N10O10S2 and a molecular weight of 992.97 g/mol. Its IUPAC name is 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid.

Molecular Properties

Compound Name24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid
PubChem CID136845849
Molecular FormulaC50H28N10O10S2
Molecular Weight992.97 g/mol
Exact Mass992.14
IUPAC Name24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)-c1nc3nc(nc4nc(nc5[nH]c([nH]c-2n1)c1ccc(CN2C(=O)c6ccccc6C2=O)cc51)-c1ccc(S(=O)(=O)O)cc1-4)-c1ccc(S(=O)(=O)O)cc1-3
InChIInChI=1S/C50H28N10O10S2/c61-47-31-5-1-2-6-32(31)48(62)59(47)21-23-9-13-27-35(17-23)43-52-39(27)51-40-28-14-10-24(22-60-49(63)33-7-3-4-8-34(33)50(60)64)18-36(28)44(53-40)58-46-38-20-26(72(68,69)70)12-16-30(38)42(57-46)56-45-37-19-25(71(65,66)67)11-15-29(37)41(54-43)55-45/h1-20H,21-22H2,(H,65,66,67)(H,68,69,70)(H2,51,52,53,54,55,56,57,58)
InChIKeyIJZWQBYHWFYJHA-UHFFFAOYSA-N
XLogP6.86
TPSA292.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.97
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid with MolForge

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Related Compounds

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CID 129771916
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CID 16131235
Di-sulfo-di-phthalimidomethyl phthalocyanine
CID 129844604
8,20,32,44-Tetrakis-decyl-2,8,14,20,26,32,38,44,49,50,51,52-dodecazatridecacyclo[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-7,9,19,21,31,33,43,45-octone
CID 137286368
2,8,14,20,26,32,38,44,49,50,51,52-Dodecazatridecacyclo[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(24),17,22,25(51),26,28,30(34),35,37,39(49),40(48),41,46-nonadecaene-7,9,19,21,31,33,43,45-octone
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Disulfo-di(phthalimidomethyl)phthalocyanine
CID 168478077
2-[[17,25,33,34-Tetrakis[(1,3-dioxoisoindol-2-yl)methyl]-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(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]methyl]isoindole-1,3-dione
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CID 12003378

Frequently Asked Questions

What is the IUPAC name of 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid?
The IUPAC name of 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid (CID 136845849) is 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid.
What is the SMILES notation for 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid?
The canonical SMILES for 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid is O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)-c1nc3nc(nc4nc(nc5[nH]c([nH]c-2n1)c1ccc(CN2C(=O)c6ccccc6C2=O)cc51)-c1ccc(S(=O)(=O)O)cc1-4)-c1ccc(S(=O)(=O)O)cc1-3.
What is the InChIKey of 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid?
The InChIKey is IJZWQBYHWFYJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N10O10S2/c61-47-31-5-1-2-6-32(31)48(62)59(47)21-23-9-13-27-35(17-23)43-52-39(27)51-40-28-14-10-24(22-60-49(63)33-7-3-4-8-34(33)50(60)64)18-36(28)44(53-40)58-46-38-20-26(72(68,69)70)12-16-30(38)42(57-46)56-45-37-19-25(71(65,66)67)11-15-29(37)41(54-43)55-45/h1-20H,21-22H2,(H,65,66,67)(H,68,69,70)(H2,51,52,53,54,55,56,57,58).
What are the key properties of 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid?
24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid has a molecular weight of 992.97 g/mol, XLogP of 6.86, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 24,34-bis[(1,3-dioxoisoindol-2-yl)methyl]-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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene-6,15-disulfonic acid is sourced from PubChem (CID 136845849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).