tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)

C57H66IrN3 — CID 59072505

IUPACtris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)
SMILESCCCCCC/N=C(/c1[c-]cccc1)c1ccccc1.CCCCCC/N=C(/c1[c-]cccc1)c1ccccc1.CCCCCC/N=C(/c1[c-]cccc1)c1ccccc1.[Ir+3]
InChIInChI=1S/3C19H22N.Ir/c3*1-2-3-4-11-16-20-19(17-12-7-5-8-13-17)18-14-9-6-10-15-18;/h3*5-10,12-14H,2-4,11,16H2,1H3;/q3*-1;+3/b3*20-19+;
InChIKeyQXHRQNGVUCBAGX-QLKBURIRSA-N
MW985.39 g/mol
LogP14.71
Rot. Bonds21

About tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)

tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+) (PubChem CID 59072505) has the molecular formula C57H66IrN3 and a molecular weight of 985.39 g/mol. Its IUPAC name is tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+).

Molecular Properties

Compound Nametris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)
PubChem CID59072505
Molecular FormulaC57H66IrN3
Molecular Weight985.39 g/mol
Exact Mass985.49
IUPAC Nametris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)
SMILESCCCCCC/N=C(/c1[c-]cccc1)c1ccccc1.CCCCCC/N=C(/c1[c-]cccc1)c1ccccc1.CCCCCC/N=C(/c1[c-]cccc1)c1ccccc1.[Ir+3]
InChIInChI=1S/3C19H22N.Ir/c3*1-2-3-4-11-16-20-19(17-12-7-5-8-13-17)18-14-9-6-10-15-18;/h3*5-10,12-14H,2-4,11,16H2,1H3;/q3*-1;+3/b3*20-19+;
InChIKeyQXHRQNGVUCBAGX-QLKBURIRSA-N
XLogP14.71
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.39
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexadecyl-1-phenylethanimine
CID 102417154
ethyl 2-[[phenyl(phenyl)methylidene]amino]acetate
CID 102188968
2,2,2-trifluoro-N-octyl-1-phenylethanimine
CID 102263374
N'-decyl-N,N-dimethylbenzenecarboximidamide
CID 525622
2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline
CID 22266601
lithium N-hexyl-1-phenylbutan-1-imine
CID 87755277
(Z)-3-butylimino-1,3-diphenylprop-1-en-1-amine
CID 11000397
lithium dodecylbenzene
CID 140587981
dodecylbenzene;molybdenum
CID 174580500
carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid
CID 162497302
N-hexyl-4-isocyano-1-phenylbutan-1-imine
CID 135072244
(NZ)-N-(1-phenyloctylidene)hydroxylamine
CID 5372164

Frequently Asked Questions

What is the IUPAC name of tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)?
The IUPAC name of tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+) (CID 59072505) is tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+).
What is the SMILES notation for tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)?
The canonical SMILES for tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+) is CCCCCC/N=C(/c1[c-]cccc1)c1ccccc1.CCCCCC/N=C(/c1[c-]cccc1)c1ccccc1.CCCCCC/N=C(/c1[c-]cccc1)c1ccccc1.[Ir+3].
What is the InChIKey of tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)?
The InChIKey is QXHRQNGVUCBAGX-QLKBURIRSA-N. The full InChI is InChI=1S/3C19H22N.Ir/c3*1-2-3-4-11-16-20-19(17-12-7-5-8-13-17)18-14-9-6-10-15-18;/h3*5-10,12-14H,2-4,11,16H2,1H3;/q3*-1;+3/b3*20-19+;.
What are the key properties of tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)?
tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+) has a molecular weight of 985.39 g/mol, XLogP of 14.71, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+) is sourced from PubChem (CID 59072505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).