23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol

C55H45N3O6 — CID 177443639

About 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol

23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol (PubChem CID 177443639) has the molecular formula C55H45N3O6 and a molecular weight of 843.98 g/mol. Its IUPAC name is 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol.

Molecular Properties

• Compound Name: 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
• PubChem CID: 177443639
• Molecular Formula: C55H45N3O6
• Molecular Weight: 843.98 g/mol
• Exact Mass: 843.33
• IUPAC Name: 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
• SMILES: O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)Cc2cccc(c2OCc2ccccc2)Cc2cccc(c2OCc2ccccc2)Cc2cccc(c2OCc2ccccc2)C3)cc1
• InChI: InChI=1S/C55H45N3O6/c59-52-47-31-45-23-11-21-43(54(45)63-36-39-15-6-2-7-16-39)29-41-19-10-20-42(53(41)62-35-38-13-4-1-5-14-38)30-44-22-12-24-46(55(44)64-37-40-17-8-3-9-18-40)32-48(52)34-50(33-47)57-56-49-25-27-51(28-26-49)58(60)61/h1-28,33-34,59H,29-32,35-37H2/b57-56+
• InChIKey: QHVIWNJLHWTZCA-ZKYIHRRISA-N
• XLogP: 13.13
• TPSA: 115.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.98
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?

The IUPAC name of 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol (CID 177443639) is 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol.

What is the SMILES notation for 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?

The canonical SMILES for 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol is O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)Cc2cccc(c2OCc2ccccc2)Cc2cccc(c2OCc2ccccc2)Cc2cccc(c2OCc2ccccc2)C3)cc1.

What is the InChIKey of 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?

The InChIKey is QHVIWNJLHWTZCA-ZKYIHRRISA-N. The full InChI is InChI=1S/C55H45N3O6/c59-52-47-31-45-23-11-21-43(54(45)63-36-39-15-6-2-7-16-39)29-41-19-10-20-42(53(41)62-35-38-13-4-1-5-14-38)30-44-22-12-24-46(55(44)64-37-40-17-8-3-9-18-40)32-48(52)34-50(33-47)57-56-49-25-27-51(28-26-49)58(60)61/h1-28,33-34,59H,29-32,35-37H2/b57-56+.

What are the key properties of 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?

23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol has a molecular weight of 843.98 g/mol, XLogP of 13.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol is sourced from PubChem (CID 177443639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).