5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol

C72H73N15O18 — CID 130450521

About 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol

5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol (PubChem CID 130450521) has the molecular formula C72H73N15O18 and a molecular weight of 1436.46 g/mol. Its IUPAC name is 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol.

Molecular Properties

• Compound Name: 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol
• PubChem CID: 130450521
• Molecular Formula: C72H73N15O18
• Molecular Weight: 1436.46 g/mol
• Exact Mass: 1435.53
• IUPAC Name: 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-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)CCCCCCCCCCCCCCCCCCCCC3)c1
• InChI: InChI=1S/C72H73N15O18/c88-69-46-21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22-47-29-56(75-78-59-37-63(82(94)95)43-64(38-59)83(96)97)31-49(70(47)89)26-51-33-58(77-80-61-41-67(86(102)103)45-68(42-61)87(104)105)35-53(72(51)91)27-52-34-57(76-79-60-39-65(84(98)99)44-66(40-60)85(100)101)32-50(71(52)90)25-48(69)30-55(28-46)74-73-54-23-20-24-62(36-54)81(92)93/h20,23-24,28-45,88-91H,1-19,21-22,25-27H2/b74-73+,78-75-,79-76+,80-77+
• InChIKey: RCMFCAGMSGYYFC-LRRKMLCYSA-N
• XLogP: 21.81
• TPSA: 481.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.46
LogP ≤ 5	21.81
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]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol?

The IUPAC name of 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol (CID 130450521) is 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol.

What is the SMILES notation for 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol?

The canonical SMILES for 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-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)CCCCCCCCCCCCCCCCCCCCC3)c1.

What is the InChIKey of 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol?

The InChIKey is RCMFCAGMSGYYFC-LRRKMLCYSA-N. The full InChI is InChI=1S/C72H73N15O18/c88-69-46-21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22-47-29-56(75-78-59-37-63(82(94)95)43-64(38-59)83(96)97)31-49(70(47)89)26-51-33-58(77-80-61-41-67(86(102)103)45-68(42-61)87(104)105)35-53(72(51)91)27-52-34-57(76-79-60-39-65(84(98)99)44-66(40-60)85(100)101)32-50(71(52)90)25-48(69)30-55(28-46)74-73-54-23-20-24-62(36-54)81(92)93/h20,23-24,28-45,88-91H,1-19,21-22,25-27H2/b74-73+,78-75-,79-76+,80-77+.

What are the key properties of 5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol?

5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol has a molecular weight of 1436.46 g/mol, XLogP of 21.81, 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]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol is sourced from PubChem (CID 130450521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).