trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene

C57H66N3Na3 — CID 139152158

IUPACtrisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene
SMILES[N-]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.[N-]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.[N-]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.[Na+].[Na+].[Na+].c1ccccc1
InChIInChI=1S/3C17H20N.C6H6.3Na/c3*18-16(15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17;1-2-4-6-5-3-1;;;/h3*1-5,12-14H,6-11H2;1-6H;;;/q3*-1;;3*+1
InChIKeySCJSZVIPNYTAPF-UHFFFAOYSA-N
MW862.15 g/mol
LogP5.48
Rot. Bonds6

About trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene

trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene (PubChem CID 139152158) has the molecular formula C57H66N3Na3 and a molecular weight of 862.15 g/mol. Its IUPAC name is trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene.

Molecular Properties

Compound Nametrisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene
PubChem CID139152158
Molecular FormulaC57H66N3Na3
Molecular Weight862.15 g/mol
Exact Mass861.49
IUPAC Nametrisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene
SMILES[N-]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.[N-]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.[N-]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.[Na+].[Na+].[Na+].c1ccccc1
InChIInChI=1S/3C17H20N.C6H6.3Na/c3*18-16(15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17;1-2-4-6-5-3-1;;;/h3*1-5,12-14H,6-11H2;1-6H;;;/q3*-1;;3*+1
InChIKeySCJSZVIPNYTAPF-UHFFFAOYSA-N
XLogP5.48
TPSA66.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.15
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[diazo(phenyl)methyl]adamantane
CID 102002808
adamantane-1-carboxylic acid;benzamide
CID 175381809
3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
CID 68789532
N-(benzenecarbonothioyl)adamantane-1-carboxamide
CID 135032274
1-(1-adamantyl)-2-(4-benzoylphenoxy)ethanone
CID 3947645
bis(adamantane-1-carboxylic acid);iodobenzene
CID 175091348
S-phenyl adamantane-1-carbothioate
CID 139084175
1-adamantyl benzoate
CID 2753105
2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
CID 570219
N-[1-(1-adamantyl)ethylideneamino]benzamide
CID 4099751
N-(1-phenylbutylideneamino)adamantane-1-carboxamide
CID 4275129
(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
CID 20763924

Frequently Asked Questions

What is the IUPAC name of trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene?
The IUPAC name of trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene (CID 139152158) is trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene.
What is the SMILES notation for trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene?
The canonical SMILES for trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene is [N-]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.[N-]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.[N-]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.[Na+].[Na+].[Na+].c1ccccc1.
What is the InChIKey of trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene?
The InChIKey is SCJSZVIPNYTAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H20N.C6H6.3Na/c3*18-16(15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17;1-2-4-6-5-3-1;;;/h3*1-5,12-14H,6-11H2;1-6H;;;/q3*-1;;3*+1.
What are the key properties of trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene?
trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene has a molecular weight of 862.15 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene is sourced from PubChem (CID 139152158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).