6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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

C52H47N9O2 — CID 136794670

About 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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

6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 136794670) has the molecular formula C52H47N9O2 and a molecular weight of 830.01 g/mol. Its IUPAC name is 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 Name: 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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: 136794670
• Molecular Formula: C52H47N9O2
• Molecular Weight: 830.01 g/mol
• Exact Mass: 829.39
• IUPAC Name: 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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
• SMILES: CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(/C=C/c5ccc([N+](=O)[O-])cc5)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C52H47N9O2/c1-50(2,3)30-15-21-35-39(25-30)48-56-43(35)54-46-38-24-29(11-10-28-12-18-33(19-13-28)61(62)63)14-20-34(38)42(53-46)55-47-40-26-31(51(4,5)6)16-22-36(40)44(57-47)59-49-41-27-32(52(7,8)9)17-23-37(41)45(58-48)60-49/h10-27H,1-9H3,(H2,53,54,55,56,57,58,59,60)/b11-10+
• InChIKey: NGKRRDHDWWXEIR-ZHACJKMWSA-N
• XLogP: 12.84
• TPSA: 152.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.01
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 136794670) is 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(/C=C/c5ccc([N+](=O)[O-])cc5)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21.

What is the InChIKey of 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 NGKRRDHDWWXEIR-ZHACJKMWSA-N. The full InChI is InChI=1S/C52H47N9O2/c1-50(2,3)30-15-21-35-39(25-30)48-56-43(35)54-46-38-24-29(11-10-28-12-18-33(19-13-28)61(62)63)14-20-34(38)42(53-46)55-47-40-26-31(51(4,5)6)16-22-36(40)44(57-47)59-49-41-27-32(52(7,8)9)17-23-37(41)45(58-48)60-49/h10-27H,1-9H3,(H2,53,54,55,56,57,58,59,60)/b11-10+.

What are the key properties of 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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?

6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 830.01 g/mol, XLogP of 12.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 136794670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).