16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid

C50H28N10O10S2 — CID 154731979

About 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid

16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid (PubChem CID 154731979) has the molecular formula C50H28N10O10S2 and a molecular weight of 992.97 g/mol. Its IUPAC name is 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid.

Molecular Properties

• Compound Name: 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid
• PubChem CID: 154731979
• Molecular Formula: C50H28N10O10S2
• Molecular Weight: 992.97 g/mol
• Exact Mass: 992.14
• IUPAC Name: 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(CN5C(=O)c6ccccc6C5=O)ccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C50H28N10O10S2/c61-47-31-5-1-2-6-32(31)48(62)59(47)21-23-9-13-27-35(17-23)43-53-39(27)51-41-29-15-11-25(71(65,66)67)19-37(29)45(55-41)58-46-38-20-26(72(68,69)70)12-16-30(38)42(56-46)52-40-28-14-10-24(18-36(28)44(54-40)57-43)22-60-49(63)33-7-3-4-8-34(33)50(60)64/h1-20H,21-22H2,(H,65,66,67)(H,68,69,70)(H2,51,52,53,54,55,56,57,58)
• InChIKey: KEHAFQKUGMRHTG-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 292.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.97
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid?

The IUPAC name of 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid (CID 154731979) is 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid.

What is the SMILES notation for 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid?

The canonical SMILES for 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid is O=C1c2ccccc2C(=O)N1Cc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(CN5C(=O)c6ccccc6C5=O)ccc41)-c1ccc(S(=O)(=O)O)cc1-3)c1cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid?

The InChIKey is KEHAFQKUGMRHTG-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)43-53-39(27)51-41-29-15-11-25(71(65,66)67)19-37(29)45(55-41)58-46-38-20-26(72(68,69)70)12-16-30(38)42(56-46)52-40-28-14-10-24(18-36(28)44(54-40)57-43)22-60-49(63)33-7-3-4-8-34(33)50(60)64/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 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid?

16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid has a molecular weight of 992.97 g/mol, XLogP of 6.95, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 16,24-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonic acid is sourced from PubChem (CID 154731979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).