bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate

C37H38N2O7 — CID 174843318

IUPACbis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
SMILESCC(=O)Oc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-].O.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H16N2O6.2C12H10.H2O/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h6H,1-5H3;2*1-10H;1H2
InChIKeyONLCLLAXFDEAAH-UHFFFAOYSA-N
MW622.72 g/mol
LogP8.92
Rot. Bonds5

About bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate

bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate (PubChem CID 174843318) has the molecular formula C37H38N2O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate.

Molecular Properties

Compound Namebis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
PubChem CID174843318
Molecular FormulaC37H38N2O7
Molecular Weight622.72 g/mol
Exact Mass622.27
IUPAC Namebis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
SMILESCC(=O)Oc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-].O.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H16N2O6.2C12H10.H2O/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h6H,1-5H3;2*1-10H;1H2
InChIKeyONLCLLAXFDEAAH-UHFFFAOYSA-N
XLogP8.92
TPSA144.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884
(10-nitroanthracen-9-yl) acetate
CID 177437243
(3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate
CID 1418956
3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline
CID 100936248
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
[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-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate
CID 91272680
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
[4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate
CID 173323607
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833

Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate?
The IUPAC name of bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate (CID 174843318) is bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate.
What is the SMILES notation for bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate?
The canonical SMILES for bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate is CC(=O)Oc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-].O.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate?
The InChIKey is ONLCLLAXFDEAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6.2C12H10.H2O/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h6H,1-5H3;2*1-10H;1H2.
What are the key properties of bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate?
bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate has a molecular weight of 622.72 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate is sourced from PubChem (CID 174843318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).