2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol

C37H35N3O3 — CID 135708769

IUPAC2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1cc(/N=N/c2ccc(Cc3ccccc3)cc2[N+](=O)[O-])c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C37H35N3O3/c1-36(2,28-16-10-6-11-17-28)30-24-31(37(3,4)29-18-12-7-13-19-29)35(41)33(25-30)39-38-32-21-20-27(23-34(32)40(42)43)22-26-14-8-5-9-15-26/h5-21,23-25,41H,22H2,1-4H3/b39-38+
InChIKeyFGPDDEZMCPODEC-YMZYAJTMSA-N
MW569.71 g/mol
LogP9.96
Rot. Bonds9

About 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol

2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol (PubChem CID 135708769) has the molecular formula C37H35N3O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
PubChem CID135708769
Molecular FormulaC37H35N3O3
Molecular Weight569.71 g/mol
Exact Mass569.27
IUPAC Name2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1cc(/N=N/c2ccc(Cc3ccccc3)cc2[N+](=O)[O-])c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C37H35N3O3/c1-36(2,28-16-10-6-11-17-28)30-24-31(37(3,4)29-18-12-7-13-19-29)35(41)33(25-30)39-38-32-21-20-27(23-34(32)40(42)43)22-26-14-8-5-9-15-26/h5-21,23-25,41H,22H2,1-4H3/b39-38+
InChIKeyFGPDDEZMCPODEC-YMZYAJTMSA-N
XLogP9.96
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135980878
2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 135508499
[3,5-bis(2-phenylpropan-2-yl)phenyl]-(2-nitrophenyl)diazene
CID 141047377
2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
CID 135804131
2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
CID 137295417
7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 158851260
4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol
CID 135738326
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
[4-[2-[4-acetyloxy-3,5-bis[(2-nitrophenyl)diazenyl]phenyl]propan-2-yl]-2,6-bis[(2-nitrophenyl)diazenyl]phenyl] acetate
CID 165342789
4-[2-(2,4-dibenzylphenyl)propan-2-yl]phenol
CID 142758885
2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 156700464
2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfonyl-4,6-bis(2-phenylpropan-2-yl)phenol
CID 71427223

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol (CID 135708769) is 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol is CC(C)(c1ccccc1)c1cc(/N=N/c2ccc(Cc3ccccc3)cc2[N+](=O)[O-])c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The InChIKey is FGPDDEZMCPODEC-YMZYAJTMSA-N. The full InChI is InChI=1S/C37H35N3O3/c1-36(2,28-16-10-6-11-17-28)30-24-31(37(3,4)29-18-12-7-13-19-29)35(41)33(25-30)39-38-32-21-20-27(23-34(32)40(42)43)22-26-14-8-5-9-15-26/h5-21,23-25,41H,22H2,1-4H3/b39-38+.
What are the key properties of 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol has a molecular weight of 569.71 g/mol, XLogP of 9.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 135708769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).