1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane

C38H40N2O6 — CID 86623821

IUPAC1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane
SMILESO=[N+]([O-])c1ccc(Oc2cc(Oc3ccc([N+](=O)[O-])cc3)c(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C38H40N2O6/c41-39(42)29-1-5-31(6-2-29)45-35-16-36(46-32-7-3-30(4-8-32)40(43)44)34(38-20-26-12-27(21-38)14-28(13-26)22-38)15-33(35)37-17-23-9-24(18-37)11-25(10-23)19-37/h1-8,15-16,23-28H,9-14,17-22H2
InChIKeyZQIRYYLSZVFLPB-UHFFFAOYSA-N
MW620.75 g/mol
LogP10.02
Rot. Bonds8

About 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane

1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane (PubChem CID 86623821) has the molecular formula C38H40N2O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane.

Molecular Properties

Compound Name1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane
PubChem CID86623821
Molecular FormulaC38H40N2O6
Molecular Weight620.75 g/mol
Exact Mass620.29
IUPAC Name1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane
SMILESO=[N+]([O-])c1ccc(Oc2cc(Oc3ccc([N+](=O)[O-])cc3)c(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C38H40N2O6/c41-39(42)29-1-5-31(6-2-29)45-35-16-36(46-32-7-3-30(4-8-32)40(43)44)34(38-20-26-12-27(21-38)14-28(13-26)22-38)15-33(35)37-17-23-9-24(18-37)11-25(10-23)19-37/h1-8,15-16,23-28H,9-14,17-22H2
InChIKeyZQIRYYLSZVFLPB-UHFFFAOYSA-N
XLogP10.02
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 510.02
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-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343
1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane
CID 142681923
2-(1-adamantyl)-4,6-dinitrobenzonitrile
CID 101288090
1-(2-chloro-3,5-dinitrophenyl)adamantane
CID 630670
1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
N-[5-(1-adamantyl)-2-methoxyphenyl]-1-(4-nitrophenyl)methanimine
CID 15999229
2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane
CID 151477312
1-(2-phenoxyphenyl)adamantane
CID 54125777
2-methyl-2-(4-nitrophenoxy)adamantane
CID 12510268
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7900986
2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene
CID 2797579
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane?
The IUPAC name of 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane (CID 86623821) is 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane.
What is the SMILES notation for 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane?
The canonical SMILES for 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane is O=[N+]([O-])c1ccc(Oc2cc(Oc3ccc([N+](=O)[O-])cc3)c(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane?
The InChIKey is ZQIRYYLSZVFLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O6/c41-39(42)29-1-5-31(6-2-29)45-35-16-36(46-32-7-3-30(4-8-32)40(43)44)34(38-20-26-12-27(21-38)14-28(13-26)22-38)15-33(35)37-17-23-9-24(18-37)11-25(10-23)19-37/h1-8,15-16,23-28H,9-14,17-22H2.
What are the key properties of 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane?
1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane has a molecular weight of 620.75 g/mol, XLogP of 10.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane is sourced from PubChem (CID 86623821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).