3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol

C26H32N2O6 — CID 2843351

IUPAC3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol
SMILESO=[N+]([O-])c1cc(C23CC4CC(CC(O)(C4)C2)C3)c([N+](=O)[O-])cc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C26H32N2O6/c29-25-9-15-1-16(10-25)6-23(5-15,13-25)19-3-22(28(33)34)20(4-21(19)27(31)32)24-7-17-2-18(8-24)12-26(30,11-17)14-24/h3-4,15-18,29-30H,1-2,5-14H2
InChIKeyUSLOEHVJCAUSRW-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.67
Rot. Bonds4

About 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol

3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol (PubChem CID 2843351) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol.

Molecular Properties

Compound Name3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol
PubChem CID2843351
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol
SMILESO=[N+]([O-])c1cc(C23CC4CC(CC(O)(C4)C2)C3)c([N+](=O)[O-])cc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C26H32N2O6/c29-25-9-15-1-16(10-25)6-23(5-15,13-25)19-3-22(28(33)34)20(4-21(19)27(31)32)24-7-17-2-18(8-24)12-26(30,11-17)14-24/h3-4,15-18,29-30H,1-2,5-14H2
InChIKeyUSLOEHVJCAUSRW-UHFFFAOYSA-N
XLogP4.67
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol?
The IUPAC name of 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol (CID 2843351) is 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol.
What is the SMILES notation for 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol?
The canonical SMILES for 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol is O=[N+]([O-])c1cc(C23CC4CC(CC(O)(C4)C2)C3)c([N+](=O)[O-])cc1C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol?
The InChIKey is USLOEHVJCAUSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c29-25-9-15-1-16(10-25)6-23(5-15,13-25)19-3-22(28(33)34)20(4-21(19)27(31)32)24-7-17-2-18(8-24)12-26(30,11-17)14-24/h3-4,15-18,29-30H,1-2,5-14H2.
What are the key properties of 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol?
3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol has a molecular weight of 468.55 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxy-1-adamantyl)-2,5-dinitrophenyl]adamantan-1-ol is sourced from PubChem (CID 2843351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).