[4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate

C43H32N12O12 — CID 165342789

IUPAC[4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate
SMILESCC(=O)Oc1c(/N=N/c2ccccc2[N+](=O)[O-])cc(C(C)(C)c2cc(/N=N/c3ccccc3[N+](=O)[O-])c(OC(C)=O)c(/N=N/c3ccccc3[N+](=O)[O-])c2)cc1/N=N/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C43H32N12O12/c1-25(56)66-41-33(48-44-29-13-5-9-17-37(29)52(58)59)21-27(22-34(41)49-45-30-14-6-10-18-38(30)53(60)61)43(3,4)28-23-35(50-46-31-15-7-11-19-39(31)54(62)63)42(67-26(2)57)36(24-28)51-47-32-16-8-12-20-40(32)55(64)65/h5-24H,1-4H3/b48-44+,49-45+,50-46+,51-47+
InChIKeyOELSIBQAZOPVFB-IVBIDMIRSA-N
MW908.80 g/mol
LogP13.16
Rot. Bonds16

About [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate

[4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate (PubChem CID 165342789) has the molecular formula C43H32N12O12 and a molecular weight of 908.80 g/mol. Its IUPAC name is [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate
PubChem CID165342789
Molecular FormulaC43H32N12O12
Molecular Weight908.80 g/mol
Exact Mass908.23
IUPAC Name[4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate
SMILESCC(=O)Oc1c(/N=N/c2ccccc2[N+](=O)[O-])cc(C(C)(C)c2cc(/N=N/c3ccccc3[N+](=O)[O-])c(OC(C)=O)c(/N=N/c3ccccc3[N+](=O)[O-])c2)cc1/N=N/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C43H32N12O12/c1-25(56)66-41-33(48-44-29-13-5-9-17-37(29)52(58)59)21-27(22-34(41)49-45-30-14-6-10-18-38(30)53(60)61)43(3,4)28-23-35(50-46-31-15-7-11-19-39(31)54(62)63)42(67-26(2)57)36(24-28)51-47-32-16-8-12-20-40(32)55(64)65/h5-24H,1-4H3/b48-44+,49-45+,50-46+,51-47+
InChIKeyOELSIBQAZOPVFB-IVBIDMIRSA-N
XLogP13.16
TPSA324.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.80
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-bis(2-phenylpropan-2-yl)phenyl]-(2-nitrophenyl)diazene
CID 141047377
(10-nitroanthracen-9-yl) acetate
CID 177437243
(2-nitrophenyl)-(2-nitropropan-2-yl)diazene
CID 15025181
2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 135508499
2-[(2-nitrophenyl)diazenyl]naphthalene-1,4-diol
CID 135503618
2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135708769
2-[(2-nitrophenyl)diazenyl]benzene-1,3,5-triol
CID 135986053
4-[(2-nitrophenyl)diazenyl]naphthalen-1-ol
CID 3525274
2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135980878
bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
CID 174843318
2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 156700464
chloro-(2-nitrophenyl)diazene
CID 13403227

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate?
The IUPAC name of [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate (CID 165342789) is [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate?
The canonical SMILES for [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate is CC(=O)Oc1c(/N=N/c2ccccc2[N+](=O)[O-])cc(C(C)(C)c2cc(/N=N/c3ccccc3[N+](=O)[O-])c(OC(C)=O)c(/N=N/c3ccccc3[N+](=O)[O-])c2)cc1/N=N/c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate?
The InChIKey is OELSIBQAZOPVFB-IVBIDMIRSA-N. The full InChI is InChI=1S/C43H32N12O12/c1-25(56)66-41-33(48-44-29-13-5-9-17-37(29)52(58)59)21-27(22-34(41)49-45-30-14-6-10-18-38(30)53(60)61)43(3,4)28-23-35(50-46-31-15-7-11-19-39(31)54(62)63)42(67-26(2)57)36(24-28)51-47-32-16-8-12-20-40(32)55(64)65/h5-24H,1-4H3/b48-44+,49-45+,50-46+,51-47+.
What are the key properties of [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate?
[4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate has a molecular weight of 908.80 g/mol, XLogP of 13.16, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate is sourced from PubChem (CID 165342789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).