2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol

C38H45N3O3 — CID 135980878

IUPAC2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(/N=N/c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C38H45N3O3/c1-35(2,3)25-36(4,5)28-20-21-31(33(24-28)41(43)44)39-40-32-23-29(37(6,7)26-16-12-10-13-17-26)22-30(34(32)42)38(8,9)27-18-14-11-15-19-27/h10-24,42H,25H2,1-9H3/b40-39+
InChIKeyOKFGOHDWHBAUNQ-XQQUEIPISA-N
MW591.80 g/mol
LogP11.08
Rot. Bonds9

About 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol

2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol (PubChem CID 135980878) has the molecular formula C38H45N3O3 and a molecular weight of 591.80 g/mol. Its IUPAC name is 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
PubChem CID135980878
Molecular FormulaC38H45N3O3
Molecular Weight591.80 g/mol
Exact Mass591.35
IUPAC Name2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(/N=N/c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C38H45N3O3/c1-35(2,3)25-36(4,5)28-20-21-31(33(24-28)41(43)44)39-40-32-23-29(37(6,7)26-16-12-10-13-17-26)22-30(34(32)42)38(8,9)27-18-14-11-15-19-27/h10-24,42H,25H2,1-9H3/b40-39+
InChIKeyOKFGOHDWHBAUNQ-XQQUEIPISA-N
XLogP11.08
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 511.08
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-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 135508499
2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135708769
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
2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 156700464
2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
CID 135804131
2-nitroaniline;2-[(2-nitrophenyl)diazenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 161461978
[3,5-bis(2-phenylpropan-2-yl)phenyl]-(2-nitrophenyl)diazene
CID 141047377
2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
CID 137295417
6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one
CID 158759758
4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol
CID 135738326
2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfonyl-4,6-bis(2-phenylpropan-2-yl)phenol
CID 71427223
2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 28393

Frequently Asked Questions

What is the IUPAC name of 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol (CID 135980878) is 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(/N=N/c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The InChIKey is OKFGOHDWHBAUNQ-XQQUEIPISA-N. The full InChI is InChI=1S/C38H45N3O3/c1-35(2,3)25-36(4,5)28-20-21-31(33(24-28)41(43)44)39-40-32-23-29(37(6,7)26-16-12-10-13-17-26)22-30(34(32)42)38(8,9)27-18-14-11-15-19-27/h10-24,42H,25H2,1-9H3/b40-39+.
What are the key properties of 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol has a molecular weight of 591.80 g/mol, XLogP of 11.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 135980878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).