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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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

C78H62N14O14+6 — CID 123475625

IUPAC16-[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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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
SMILESO=C1CC(c2cc(CO)c(CO)cc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1cc2ccccc2c[n+]13.O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1c2ccccc2cc[n+]13.O=C1Cc2cccc[n+]2C23C1C(c1ccccc1[N+](=O)[O-])CC(=O)N2Cc1cccc[n+]13
InChIInChI=1S/C28H23N5O6.C26H19N5O4.C24H20N4O4/c34-15-19-10-22(25(33(38)39)11-20(19)16-35)24-12-26(36)31-14-21-9-17-5-1-2-6-18(17)13-30(21)28(31)29-8-4-3-7-23(29)27(37)32(24)28;32-24-15-22(19-9-3-4-10-20(19)31(34)35)30-25(33)21-11-5-6-13-27(21)26(30)28-14-12-17-7-1-2-8-18(17)23(28)16-29(24)26;29-21-13-16-7-3-5-11-25(16)24-23(21)19(18-9-1-2-10-20(18)28(31)32)14-22(30)27(24)15-17-8-4-6-12-26(17)24/h1-11,13,24,34-35H,12,14-16H2;1-14,22H,15-16H2;1-12,19,23H,13-15H2/q3*+2
InChIKeyPWLRESODQSUGDE-UHFFFAOYSA-N
MW1419.44 g/mol
LogP5.35
Rot. Bonds8

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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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 123475625) has the molecular formula C78H62N14O14+6 and a molecular weight of 1419.44 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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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 Name16-[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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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 CID123475625
Molecular FormulaC78H62N14O14+6
Molecular Weight1419.44 g/mol
Exact Mass1418.45
IUPAC Name16-[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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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
SMILESO=C1CC(c2cc(CO)c(CO)cc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1cc2ccccc2c[n+]13.O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1c2ccccc2cc[n+]13.O=C1Cc2cccc[n+]2C23C1C(c1ccccc1[N+](=O)[O-])CC(=O)N2Cc1cccc[n+]13
InChIInChI=1S/C28H23N5O6.C26H19N5O4.C24H20N4O4/c34-15-19-10-22(25(33(38)39)11-20(19)16-35)24-12-26(36)31-14-21-9-17-5-1-2-6-18(17)13-30(21)28(31)29-8-4-3-7-23(29)27(37)32(24)28;32-24-15-22(19-9-3-4-10-20(19)31(34)35)30-25(33)21-11-5-6-13-27(21)26(30)28-14-12-17-7-1-2-8-18(17)23(28)16-29(24)26;29-21-13-16-7-3-5-11-25(16)24-23(21)19(18-9-1-2-10-20(18)28(31)32)14-22(30)27(24)15-17-8-4-6-12-26(17)24/h1-11,13,24,34-35H,12,14-16H2;1-14,22H,15-16H2;1-12,19,23H,13-15H2/q3*+2
InChIKeyPWLRESODQSUGDE-UHFFFAOYSA-N
XLogP5.35
TPSA311.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.44
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze 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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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 with MolForge

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Related Compounds

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-octaene-14,18-dione
CID 58370731
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
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;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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;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
CID 158975087
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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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;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;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
CID 160193234
4-benzylbenzo[h]isoquinoline;4-benzyl-3,9-dimethylpyrido[3,4-b]indole;1-(4,9-dimethylpyrido[3,4-b]indol-1-yl)-3-methylbutan-1-one;4-ethenyl-9-methylpyrido[3,4-b]indole;4-[(1E)-hepta-1,3,4,5,6-pentaenyl]-3-methylpyridine;1-(1-methylindol-2-yl)-2-(9-methylpyrido[3,4-b]indol-4-yl)ethanol;3-methyl-4-(1-methyl-1H-inden-2-yl)pyridine;3-methyl-4-(4-nitrophenyl)pyridine;3-methyl-5-pentyl-4-phenylpyridine;4-methylphenanthro[9,10-c]pyridine;4-methyl-5,6,7,8-tetrahydroisoquinoline;molecular hydrogen;3,4,9-trimethylpyrido[3,4-b]indole
CID 163538313
4-benzylbenzo[h]isoquinoline;4-benzyl-3,9-dimethylpyrido[3,4-b]indole;1-(4,9-dimethylpyrido[3,4-b]indol-1-yl)-3-methylbutan-1-one;4-ethenyl-9-methylpyrido[3,4-b]indole;4-[(1E)-hepta-1,3,4,5,6-pentaenyl]-3-methylpyridine;1-(1-methylindol-2-yl)-2-(9-methylpyrido[3,4-b]indol-4-yl)ethanol;1-methyl-2-(3-methyl-4-pyridinyl)indole;3-methyl-4-(4-nitrophenyl)pyridine;3-methyl-5-pentyl-4-phenylpyridine;4-methylphenanthro[9,10-c]pyridine;4-methyl-5,6,7,8-tetrahydroisoquinoline;molecular hydrogen;3,4,9-trimethylpyrido[3,4-b]indole
CID 163619960
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
CID 158215587

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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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 123475625) 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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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(c2cc(CO)c(CO)cc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1cc2ccccc2c[n+]13.O=C1CC(c2ccccc2[N+](=O)[O-])N2C(=O)c3cccc[n+]3C23N1Cc1c2ccccc2cc[n+]13.O=C1Cc2cccc[n+]2C23C1C(c1ccccc1[N+](=O)[O-])CC(=O)N2Cc1cccc[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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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 PWLRESODQSUGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6.C26H19N5O4.C24H20N4O4/c34-15-19-10-22(25(33(38)39)11-20(19)16-35)24-12-26(36)31-14-21-9-17-5-1-2-6-18(17)13-30(21)28(31)29-8-4-3-7-23(29)27(37)32(24)28;32-24-15-22(19-9-3-4-10-20(19)31(34)35)30-25(33)21-11-5-6-13-27(21)26(30)28-14-12-17-7-1-2-8-18(17)23(28)16-29(24)26;29-21-13-16-7-3-5-11-25(16)24-23(21)19(18-9-1-2-10-20(18)28(31)32)14-22(30)27(24)15-17-8-4-6-12-26(17)24/h1-11,13,24,34-35H,12,14-16H2;1-14,22H,15-16H2;1-12,19,23H,13-15H2/q3*+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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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 1419.44 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 14 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-octaene-14,18-dione;12-(2-nitrophenyl)-9-aza-2,21-diazoniapentacyclo[11.8.0.01,9.02,7.016,21]henicosa-2,4,6,16,18,20-hexaene-10,14-dione;16-(2-nitrophenyl)-13,17-diaza-2,24-diazoniahexacyclo[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 123475625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).