[(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate

C25H39IrN2O — CID 162297556

IUPAC[(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate
SMILESCC1C(C)C(C)C(C)C1C.O.[CH3-].[Ir+3].[NH-]C(c1ccccc1)[C@H]([NH-])c1ccccc1
InChIInChI=1S/C14H14N2.C10H20.CH3.Ir.H2O/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-6-7(2)9(4)10(5)8(6)3;;;/h1-10,13-16H;6-10H,1-5H3;1H3;;1H2/q-2;;-1;+3;/t13-,14?;;;;/m1..../s1
InChIKeyQIDICTLBAQHQJZ-ZCQURIIESA-N
MW575.82 g/mol
LogP7.38
Rot. Bonds3

About [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate

[(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate (PubChem CID 162297556) has the molecular formula C25H39IrN2O and a molecular weight of 575.82 g/mol. Its IUPAC name is [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate.

Molecular Properties

Compound Name[(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate
PubChem CID162297556
Molecular FormulaC25H39IrN2O
Molecular Weight575.82 g/mol
Exact Mass576.27
IUPAC Name[(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate
SMILESCC1C(C)C(C)C(C)C1C.O.[CH3-].[Ir+3].[NH-]C(c1ccccc1)[C@H]([NH-])c1ccccc1
InChIInChI=1S/C14H14N2.C10H20.CH3.Ir.H2O/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-6-7(2)9(4)10(5)8(6)3;;;/h1-10,13-16H;6-10H,1-5H3;1H3;;1H2/q-2;;-1;+3;/t13-,14?;;;;/m1..../s1
InChIKeyQIDICTLBAQHQJZ-ZCQURIIESA-N
XLogP7.38
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.82
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-azanidyl-1,2-diphenylethyl)azanide;carbanide;chlororuthenium(3+)
CID 20778720
N-[bis(dimethylamino)-[(1S,2S)-1,2-diphenyl-2-[[tris(dimethylamino)-λ5-phosphanylidene]amino]ethyl]imino-λ5-phosphanyl]-N-methylmethanamine
CID 101458764
cis-(1R,3S)-3-benzhydryl-2,2-dimethylcyclopropan-1-amine
CID 178197780
CID 24808888
CID 24808888
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)
CID 23228926
carbanide;tris(phenylmethanediol);zinc;dihydrate
CID 20663003
[(1S,2S)-2-azanidyl-1,2-diphenylethyl]-methylsulfonylazanide;carbanide;iridium;trifluoromethanesulfonate
CID 134940314

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate?
The IUPAC name of [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate (CID 162297556) is [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate.
What is the SMILES notation for [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate?
The canonical SMILES for [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate is CC1C(C)C(C)C(C)C1C.O.[CH3-].[Ir+3].[NH-]C(c1ccccc1)[C@H]([NH-])c1ccccc1.
What is the InChIKey of [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate?
The InChIKey is QIDICTLBAQHQJZ-ZCQURIIESA-N. The full InChI is InChI=1S/C14H14N2.C10H20.CH3.Ir.H2O/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-6-7(2)9(4)10(5)8(6)3;;;/h1-10,13-16H;6-10H,1-5H3;1H3;;1H2/q-2;;-1;+3;/t13-,14?;;;;/m1..../s1.
What are the key properties of [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate?
[(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate has a molecular weight of 575.82 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-azanidyl-1,2-diphenylethyl]azanide;carbanide;iridium(3+);1,2,3,4,5-pentamethylcyclopentane;hydrate is sourced from PubChem (CID 162297556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).