bis(2-ethyl-4-phenyldiazenylphenyl) carbonate

C29H26N4O3 — CID 87061199

IUPACbis(2-ethyl-4-phenyldiazenylphenyl) carbonate
SMILESCCc1cc(/N=N/c2ccccc2)ccc1OC(=O)Oc1ccc(/N=N/c2ccccc2)cc1CC
InChIInChI=1S/C29H26N4O3/c1-3-21-19-25(32-30-23-11-7-5-8-12-23)15-17-27(21)35-29(34)36-28-18-16-26(20-22(28)4-2)33-31-24-13-9-6-10-14-24/h5-20H,3-4H2,1-2H3/b32-30+,33-31+
InChIKeyXGPMPHJGXDBCLH-RRPBDJRISA-N
MW478.55 g/mol
LogP9.22
Rot. Bonds8

About bis(2-ethyl-4-phenyldiazenylphenyl) carbonate

bis(2-ethyl-4-phenyldiazenylphenyl) carbonate (PubChem CID 87061199) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is bis(2-ethyl-4-phenyldiazenylphenyl) carbonate.

Molecular Properties

Compound Namebis(2-ethyl-4-phenyldiazenylphenyl) carbonate
PubChem CID87061199
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Namebis(2-ethyl-4-phenyldiazenylphenyl) carbonate
SMILESCCc1cc(/N=N/c2ccccc2)ccc1OC(=O)Oc1ccc(/N=N/c2ccccc2)cc1CC
InChIInChI=1S/C29H26N4O3/c1-3-21-19-25(32-30-23-11-7-5-8-12-23)15-17-27(21)35-29(34)36-28-18-16-26(20-22(28)4-2)33-31-24-13-9-6-10-14-24/h5-20H,3-4H2,1-2H3/b32-30+,33-31+
InChIKeyXGPMPHJGXDBCLH-RRPBDJRISA-N
XLogP9.22
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-4-phenyldiazenylphenyl) carbonate?
The IUPAC name of bis(2-ethyl-4-phenyldiazenylphenyl) carbonate (CID 87061199) is bis(2-ethyl-4-phenyldiazenylphenyl) carbonate.
What is the SMILES notation for bis(2-ethyl-4-phenyldiazenylphenyl) carbonate?
The canonical SMILES for bis(2-ethyl-4-phenyldiazenylphenyl) carbonate is CCc1cc(/N=N/c2ccccc2)ccc1OC(=O)Oc1ccc(/N=N/c2ccccc2)cc1CC.
What is the InChIKey of bis(2-ethyl-4-phenyldiazenylphenyl) carbonate?
The InChIKey is XGPMPHJGXDBCLH-RRPBDJRISA-N. The full InChI is InChI=1S/C29H26N4O3/c1-3-21-19-25(32-30-23-11-7-5-8-12-23)15-17-27(21)35-29(34)36-28-18-16-26(20-22(28)4-2)33-31-24-13-9-6-10-14-24/h5-20H,3-4H2,1-2H3/b32-30+,33-31+.
What are the key properties of bis(2-ethyl-4-phenyldiazenylphenyl) carbonate?
bis(2-ethyl-4-phenyldiazenylphenyl) carbonate has a molecular weight of 478.55 g/mol, XLogP of 9.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-4-phenyldiazenylphenyl) carbonate is sourced from PubChem (CID 87061199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).