28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol

C47H35N9O10 — CID 136859237

About 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol

28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol (PubChem CID 136859237) has the molecular formula C47H35N9O10 and a molecular weight of 885.85 g/mol. Its IUPAC name is 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol.

Molecular Properties

• Compound Name: 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol
• PubChem CID: 136859237
• Molecular Formula: C47H35N9O10
• Molecular Weight: 885.85 g/mol
• Exact Mass: 885.25
• IUPAC Name: 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol
• SMILES: COc1c2cccc1Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)C2
• InChI: InChI=1S/C47H35N9O10/c1-66-47-27-3-2-4-28(47)18-30-22-39(52-49-36-7-13-42(14-8-36)55(62)63)24-32(45(30)58)20-34-26-40(53-50-37-9-15-43(16-10-37)56(64)65)25-33(46(34)59)19-31-23-38(21-29(17-27)44(31)57)51-48-35-5-11-41(12-6-35)54(60)61/h2-16,21-26,57-59H,17-20H2,1H3/b51-48+,52-49+,53-50+
• InChIKey: HXUGHTXYNKUXIZ-RAXZGVMRSA-N
• XLogP: 12.46
• TPSA: 273.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.85
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol?

The IUPAC name of 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol (CID 136859237) is 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol.

What is the SMILES notation for 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol?

The canonical SMILES for 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol is COc1c2cccc1Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)C2.

What is the InChIKey of 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol?

The InChIKey is HXUGHTXYNKUXIZ-RAXZGVMRSA-N. The full InChI is InChI=1S/C47H35N9O10/c1-66-47-27-3-2-4-28(47)18-30-22-39(52-49-36-7-13-42(14-8-36)55(62)63)24-32(45(30)58)20-34-26-40(53-50-37-9-15-43(16-10-37)56(64)65)25-33(46(34)59)19-31-23-38(21-29(17-27)44(31)57)51-48-35-5-11-41(12-6-35)54(60)61/h2-16,21-26,57-59H,17-20H2,1H3/b51-48+,52-49+,53-50+.

What are the key properties of 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol?

28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol has a molecular weight of 885.85 g/mol, XLogP of 12.46, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol is sourced from PubChem (CID 136859237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).