5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol

C62H53N15O18 — CID 118684000

About 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol

5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol (PubChem CID 118684000) has the molecular formula C62H53N15O18 and a molecular weight of 1296.19 g/mol. Its IUPAC name is 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol.

Molecular Properties

• Compound Name: 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol
• PubChem CID: 118684000
• Molecular Formula: C62H53N15O18
• Molecular Weight: 1296.19 g/mol
• Exact Mass: 1295.37
• IUPAC Name: 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol
• SMILES: O=[N+]([O-])c1cccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc(c2O)Cc2cc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc(c2O)Cc2cc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc(c2O)CCCCCCCCCCC3)c1
• InChI: InChI=1S/C62H53N15O18/c78-59-36-11-8-6-4-2-1-3-5-7-9-12-37-19-46(65-68-49-27-53(72(84)85)33-54(28-49)73(86)87)21-39(60(37)79)16-41-23-48(67-70-51-31-57(76(92)93)35-58(32-51)77(94)95)25-43(62(41)81)17-42-24-47(66-69-50-29-55(74(88)89)34-56(30-50)75(90)91)22-40(61(42)80)15-38(59)20-45(18-36)64-63-44-13-10-14-52(26-44)71(82)83/h10,13-14,18-35,78-81H,1-9,11-12,15-17H2/b64-63+,68-65+,69-66+,70-67+
• InChIKey: DUZIXBVCQXWTBN-FWNYRJKTSA-N
• XLogP: 17.91
• TPSA: 481.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.19
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol?

The IUPAC name of 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol (CID 118684000) is 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol.

What is the SMILES notation for 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol?

The canonical SMILES for 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol is O=[N+]([O-])c1cccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc(c2O)Cc2cc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc(c2O)Cc2cc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc(c2O)CCCCCCCCCCC3)c1.

What is the InChIKey of 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol?

The InChIKey is DUZIXBVCQXWTBN-FWNYRJKTSA-N. The full InChI is InChI=1S/C62H53N15O18/c78-59-36-11-8-6-4-2-1-3-5-7-9-12-37-19-46(65-68-49-27-53(72(84)85)33-54(28-49)73(86)87)21-39(60(37)79)16-41-23-48(67-70-51-31-57(76(92)93)35-58(32-51)77(94)95)25-43(62(41)81)17-42-24-47(66-69-50-29-55(74(88)89)34-56(30-50)75(90)91)22-40(61(42)80)15-38(59)20-45(18-36)64-63-44-13-10-14-52(26-44)71(82)83/h10,13-14,18-35,78-81H,1-9,11-12,15-17H2/b64-63+,68-65+,69-66+,70-67+.

What are the key properties of 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol?

5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol has a molecular weight of 1296.19 g/mol, XLogP of 17.91, 15 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol is sourced from PubChem (CID 118684000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).