[4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

C24H26N3O3- — CID 135720758

IUPAC[4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILES[O-][N+]([O-])=C1C=CC(=C2NOC(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)C=C1
InChIInChI=1S/C24H26N3O3/c28-27(29)21-8-6-19(7-9-21)22-25-30-23(20-4-2-1-3-5-20)26(22)24-13-16-10-17(14-24)12-18(11-16)15-24/h1-9,16-18,23,25H,10-15H2/q-1
InChIKeyLUUOTPSTJGYHGX-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.28
Rot. Bonds2

About [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

[4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (PubChem CID 135720758) has the molecular formula C24H26N3O3- and a molecular weight of 404.49 g/mol. Its IUPAC name is [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
PubChem CID135720758
Molecular FormulaC24H26N3O3-
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name[4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILES[O-][N+]([O-])=C1C=CC(=C2NOC(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)C=C1
InChIInChI=1S/C24H26N3O3/c28-27(29)21-8-6-19(7-9-21)22-25-30-23(20-4-2-1-3-5-20)26(22)24-13-16-10-17(14-24)12-18(11-16)15-24/h1-9,16-18,23,25H,10-15H2/q-1
InChIKeyLUUOTPSTJGYHGX-UHFFFAOYSA-N
XLogP4.28
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-2-phenyl-2,3-dihydropyridin-4-one
CID 102438702
[4-(2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
CID 135720505
1-adamantyl(diphenyl)sulfanium
CID 58937302
1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine
CID 164935332
1,3-bis(1-adamantyl)benzimidazol-3-ium perchlorate
CID 15502854
(2R,4R,6S)-2,3,4,6-tetraphenyl-1,3-oxazinane
CID 7312558
[4-(1-adamantyl)phenyl]-phenyliodanium
CID 154594349
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 101021937
1-(1-adamantyl)spiro[indole-3,4'-piperidine]-2-one
CID 69417251
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The IUPAC name of [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (CID 135720758) is [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.
What is the SMILES notation for [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The canonical SMILES for [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is [O-][N+]([O-])=C1C=CC(=C2NOC(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)C=C1.
What is the InChIKey of [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The InChIKey is LUUOTPSTJGYHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3O3/c28-27(29)21-8-6-19(7-9-21)22-25-30-23(20-4-2-1-3-5-20)26(22)24-13-16-10-17(14-24)12-18(11-16)15-24/h1-9,16-18,23,25H,10-15H2/q-1.
What are the key properties of [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
[4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium has a molecular weight of 404.49 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-adamantyl)-5-phenyl-1,2,4-oxadiazolidin-3-ylidene]cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is sourced from PubChem (CID 135720758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).