2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione

C56H47N9O2 — CID 136715787

About 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione

2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 136715787) has the molecular formula C56H47N9O2 and a molecular weight of 878.05 g/mol. Its IUPAC name is 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 136715787
• Molecular Formula: C56H47N9O2
• Molecular Weight: 878.05 g/mol
• Exact Mass: 877.39
• IUPAC Name: 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione
• SMILES: CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(N5C(=O)c6cccc7cccc(c67)C5=O)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C56H47N9O2/c1-54(2,3)29-16-20-33-39(24-29)48-57-44(33)59-49-41-26-31(56(7,8)9)18-22-35(41)46(61-49)63-51-42-27-32(65-52(66)37-14-10-12-28-13-11-15-38(43(28)37)53(65)67)19-23-36(42)47(64-51)62-50-40-25-30(55(4,5)6)17-21-34(40)45(58-48)60-50/h10-27H,1-9H3,(H2,57,58,59,60,61,62,63,64)
• InChIKey: WEMFIMKMZQGRFW-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 146.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.05
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione (CID 136715787) is 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(N5C(=O)c6cccc7cccc(c67)C5=O)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21.

What is the InChIKey of 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione?

The InChIKey is WEMFIMKMZQGRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47N9O2/c1-54(2,3)29-16-20-33-39(24-29)48-57-44(33)59-49-41-26-31(56(7,8)9)18-22-35(41)46(61-49)63-51-42-27-32(65-52(66)37-14-10-12-28-13-11-15-38(43(28)37)53(65)67)19-23-36(42)47(64-51)62-50-40-25-30(55(4,5)6)17-21-34(40)45(58-48)60-50/h10-27H,1-9H3,(H2,57,58,59,60,61,62,63,64).

What are the key properties of 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione?

2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 878.05 g/mol, XLogP of 12.72, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(15,24,33-tritert-butyl-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-nonadecaen-6-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 136715787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).