bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene

C28H26N2O4 — CID 88635359

IUPACbis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene
SMILESCc1ccccc1C(N=NC(OO)(c1ccccc1)c1ccccc1C)(OO)c1ccccc1
InChIInChI=1S/C28H26N2O4/c1-21-13-9-11-19-25(21)27(33-31,23-15-5-3-6-16-23)29-30-28(34-32,24-17-7-4-8-18-24)26-20-12-10-14-22(26)2/h3-20,31-32H,1-2H3
InChIKeyRNDPABPEJFQIME-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.84
Rot. Bonds8

About bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene

bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene (PubChem CID 88635359) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene.

Molecular Properties

Compound Namebis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene
PubChem CID88635359
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Namebis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene
SMILESCc1ccccc1C(N=NC(OO)(c1ccccc1)c1ccccc1C)(OO)c1ccccc1
InChIInChI=1S/C28H26N2O4/c1-21-13-9-11-19-25(21)27(33-31,23-15-5-3-6-16-23)29-30-28(34-32,24-17-7-4-8-18-24)26-20-12-10-14-22(26)2/h3-20,31-32H,1-2H3
InChIKeyRNDPABPEJFQIME-UHFFFAOYSA-N
XLogP6.84
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene?
The IUPAC name of bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene (CID 88635359) is bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene.
What is the SMILES notation for bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene?
The canonical SMILES for bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene is Cc1ccccc1C(N=NC(OO)(c1ccccc1)c1ccccc1C)(OO)c1ccccc1.
What is the InChIKey of bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene?
The InChIKey is RNDPABPEJFQIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-21-13-9-11-19-25(21)27(33-31,23-15-5-3-6-16-23)29-30-28(34-32,24-17-7-4-8-18-24)26-20-12-10-14-22(26)2/h3-20,31-32H,1-2H3.
What are the key properties of bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene?
bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene has a molecular weight of 454.53 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene is sourced from PubChem (CID 88635359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).