2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane

C28H26N2O6 — CID 151477312

IUPAC2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane
SMILESO=[N+]([O-])c1ccc(Oc2cccc(C3C4CC5CC(C4)CC3C5)c2Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H26N2O6/c31-29(32)21-4-8-23(9-5-21)35-26-3-1-2-25(27-19-13-17-12-18(15-19)16-20(27)14-17)28(26)36-24-10-6-22(7-11-24)30(33)34/h1-11,17-20,27H,12-16H2
InChIKeyPLSMEMSDMIQCNG-UHFFFAOYSA-N
MW486.52 g/mol
LogP7.63
Rot. Bonds7

About 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane

2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane (PubChem CID 151477312) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane.

Molecular Properties

Compound Name2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane
PubChem CID151477312
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane
SMILESO=[N+]([O-])c1ccc(Oc2cccc(C3C4CC5CC(C4)CC3C5)c2Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H26N2O6/c31-29(32)21-4-8-23(9-5-21)35-26-3-1-2-25(27-19-13-17-12-18(15-19)16-20(27)14-17)28(26)36-24-10-6-22(7-11-24)30(33)34/h1-11,17-20,27H,12-16H2
InChIKeyPLSMEMSDMIQCNG-UHFFFAOYSA-N
XLogP7.63
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 57.63
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'}

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Related Compounds

1,6-bis(4-nitrophenoxy)naphthalene
CID 54368809
1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane
CID 86623821
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
1-(4-nitrophenoxy)-9H-carbazole
CID 150278984
2-(4-nitrophenoxy)benzoic acid
CID 139059188
2-methyl-2-(4-nitrophenoxy)adamantane
CID 12510268
4-(4-nitrophenoxy)pyrazolo[1,5-a]pyridine
CID 118197918
(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane
CID 11859471
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
1-fluoro-3-methyl-2-(4-nitrophenoxy)benzene
CID 22137953
[2-(4-nitrophenoxy)phenyl]phosphonic acid
CID 170987908
(1R)-1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanamine
CID 63369973

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane?
The IUPAC name of 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane (CID 151477312) is 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane.
What is the SMILES notation for 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane?
The canonical SMILES for 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane is O=[N+]([O-])c1ccc(Oc2cccc(C3C4CC5CC(C4)CC3C5)c2Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane?
The InChIKey is PLSMEMSDMIQCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c31-29(32)21-4-8-23(9-5-21)35-26-3-1-2-25(27-19-13-17-12-18(15-19)16-20(27)14-17)28(26)36-24-10-6-22(7-11-24)30(33)34/h1-11,17-20,27H,12-16H2.
What are the key properties of 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane?
2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane has a molecular weight of 486.52 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane is sourced from PubChem (CID 151477312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).