23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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

C59H49N7O6 — CID 136776306

About 23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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 136776306) has the molecular formula C59H49N7O6 and a molecular weight of 952.08 g/mol. Its IUPAC name is 23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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: 136776306
• Molecular Formula: C59H49N7O6
• Molecular Weight: 952.08 g/mol
• Exact Mass: 951.37
• IUPAC Name: 23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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: Cc1[nH]nc(/N=N/c2cc3c(O)c(c2)Cc2cccc(c2OCc2ccccc2)Cc2cccc(c2OCc2ccccc2)Cc2cccc(c2OCc2ccccc2)C3)c1/N=N/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C59H49N7O6/c1-39-54(63-61-51-26-28-53(29-27-51)66(68)69)59(64-60-39)65-62-52-34-49-32-47-24-12-22-45(57(47)71-37-41-16-7-3-8-17-41)30-43-20-11-21-44(56(43)70-36-40-14-5-2-6-15-40)31-46-23-13-25-48(33-50(35-52)55(49)67)58(46)72-38-42-18-9-4-10-19-42/h2-29,34-35,67H,30-33,36-38H2,1H3,(H,60,64)/b63-61+,65-62+
• InChIKey: NJPQVWZLRDDONL-SVDSWVBRSA-N
• XLogP: 14.58
• TPSA: 169.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.08
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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 136776306) is 23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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 Cc1[nH]nc(/N=N/c2cc3c(O)c(c2)Cc2cccc(c2OCc2ccccc2)Cc2cccc(c2OCc2ccccc2)Cc2cccc(c2OCc2ccccc2)C3)c1/N=N/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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 NJPQVWZLRDDONL-SVDSWVBRSA-N. The full InChI is InChI=1S/C59H49N7O6/c1-39-54(63-61-51-26-28-53(29-27-51)66(68)69)59(64-60-39)65-62-52-34-49-32-47-24-12-22-45(57(47)71-37-41-16-7-3-8-17-41)30-43-20-11-21-44(56(43)70-36-40-14-5-2-6-15-40)31-46-23-13-25-48(33-50(35-52)55(49)67)58(46)72-38-42-18-9-4-10-19-42/h2-29,34-35,67H,30-33,36-38H2,1H3,(H,60,64)/b63-61+,65-62+.

What are the key properties of 23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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 952.08 g/mol, XLogP of 14.58, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]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 136776306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).