16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione

C₁₂₄H₉₉N₂₃O₂₁+8 — CID 158215584

About 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione

16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione (PubChem CID 158215584) has the molecular formula C₁₂₄H₉₉N₂₃O₂₁+8 and a molecular weight of 2247.30 g/mol. Its IUPAC name is 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione.

Molecular Properties

• Compound Name: 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione
• PubChem CID: 158215584
• Molecular Formula: C₁₂₄H₉₉N₂₃O₂₁+8
• Molecular Weight: 2247.30 g/mol
• Exact Mass: 2245.73
• IUPAC Name: 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione
• SMILES: O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)Cc3cccc[n+]3C23N1Cc1cccc[n+]13.O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1CCc1cccc[n+]13.O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1cccc[n+]13.O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)c3ccccc3C23c2ccc4ccccc4c2CN13.O=C1c2cccc[n+]2C23N(CCC(c4cc(CO)c(CO)cc4[N+](=O)[O-])N12)Cc1cc2ccccc2c[n+]13
• InChI: InChI=1S/C28H25N5O5.C28H19N3O4.2C23H19N5O4.C22H17N5O4/c34-16-20-12-23(26(33(37)38)13-21(20)17-35)24-8-10-29-15-22-11-18-5-1-2-6-19(18)14-31(22)28(29)30-9-4-3-7-25(30)27(36)32(24)28;32-26-15-25(20-10-4-6-12-24(20)31(34)35)30-27(33)19-9-3-5-11-22(19)28(30)23-14-13-17-7-1-2-8-18(17)21(23)16-29(26)28;29-21-14-20(18-9-1-2-10-19(18)28(31)32)27-22(30)13-16-7-3-5-11-24(16)23(27)25-12-6-4-8-17(25)15-26(21)23;29-21-15-20(17-8-1-2-9-18(17)28(31)32)27-22(30)19-10-4-6-13-25(19)23(27)24-12-5-3-7-16(24)11-14-26(21)23;28-20-13-19(16-8-1-2-9-17(16)27(30)31)26-21(29)18-10-4-6-12-24(18)22(26)23-11-5-3-7-15(23)14-25(20)22/h1-7,9,11-14,24,34-35H,8,10,15-17H2;1-14,25H,15-16H2;1-12,20H,13-15H2;1-10,12-13,20H,11,14-15H2;1-12,19H,13-14H2/q+2;;3*+2
• InChIKey: IKLZJHPPYBYSTN-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 473.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2247.30
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione?

The IUPAC name of 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione (CID 158215584) is 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione.

What is the SMILES notation for 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione?

The canonical SMILES for 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione is O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)Cc3cccc[n+]3C23N1Cc1cccc[n+]13.O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1CCc1cccc[n+]13.O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1cccc[n+]13.O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)c3ccccc3C23c2ccc4ccccc4c2CN13.O=C1c2cccc[n+]2C23N(CCC(c4cc(CO)c(CO)cc4[N+](=O)[O-])N12)Cc1cc2ccccc2c[n+]13.

What is the InChIKey of 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione?

The InChIKey is IKLZJHPPYBYSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5.C28H19N3O4.2C23H19N5O4.C22H17N5O4/c34-16-20-12-23(26(33(37)38)13-21(20)17-35)24-8-10-29-15-22-11-18-5-1-2-6-19(18)14-31(22)28(29)30-9-4-3-7-25(30)27(36)32(24)28;32-26-15-25(20-10-4-6-12-24(20)31(34)35)30-27(33)19-9-3-5-11-22(19)28(30)23-14-13-17-7-1-2-8-18(17)21(23)16-29(26)28;29-21-14-20(18-9-1-2-10-19(18)28(31)32)27-22(30)13-16-7-3-5-11-24(16)23(27)25-12-6-4-8-17(25)15-26(21)23;29-21-15-20(17-8-1-2-9-18(17)28(31)32)27-22(30)19-10-4-6-13-25(19)23(27)24-12-5-3-7-16(24)11-14-26(21)23;28-20-13-19(16-8-1-2-9-17(16)27(30)31)26-21(29)18-10-4-6-12-24(18)22(26)23-11-5-3-7-15(23)14-25(20)22/h1-7,9,11-14,24,34-35H,8,10,15-17H2;1-14,25H,15-16H2;1-12,20H,13-15H2;1-10,12-13,20H,11,14-15H2;1-12,19H,13-14H2/q+2;;3*+2.

What are the key properties of 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione?

16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione has a molecular weight of 2247.30 g/mol, XLogP of 10.39, 12 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4,5-bis(hydroxymethyl)-2-nitrophenyl]-13,17-diaza-2,24-diazoniahexacyclo[11.11.0.01,17.02,11.04,9.019,24]tetracosa-2,4,6,8,10,19,21,23-octaen-18-one;10-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-8,12-dione;12-(2-nitrophenyl)-9,13-diaza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;10-(2-nitrophenyl)-9,13-diaza-2,20-diazoniapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene-8,12-dione;16-(2-nitrophenyl)-13,17-diazahexacyclo[11.11.0.01,17.02,11.05,10.019,24]tetracosa-2(11),3,5,7,9,19,21,23-octaene-14,18-dione is sourced from PubChem (CID 158215584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158215584 — identifiers, structure, computed properties (public domain)

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