carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine

C16H16ClIrN2O3 — CID 162497299

IUPACcarbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine
SMILESCOc1ccc(/N=C(\C)c2[c-]cc([N+](=O)[O-])cc2)cc1.Cl[Ir+2].[CH3-]
InChIInChI=1S/C15H13N2O3.CH3.ClH.Ir/c1-11(12-3-7-14(8-4-12)17(18)19)16-13-5-9-15(20-2)10-6-13;;;/h3,5-10H,1-2H3;1H3;1H;/q2*-1;;+3/p-1/b16-11+;;;
InChIKeyALDHPLZUGDSRPE-KOWHYRDCSA-M
MW511.99 g/mol
LogP4.68
Rot. Bonds4

About carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine

carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine (PubChem CID 162497299) has the molecular formula C16H16ClIrN2O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine.

Molecular Properties

Compound Namecarbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine
PubChem CID162497299
Molecular FormulaC16H16ClIrN2O3
Molecular Weight511.99 g/mol
Exact Mass512.05
IUPAC Namecarbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine
SMILESCOc1ccc(/N=C(\C)c2[c-]cc([N+](=O)[O-])cc2)cc1.Cl[Ir+2].[CH3-]
InChIInChI=1S/C15H13N2O3.CH3.ClH.Ir/c1-11(12-3-7-14(8-4-12)17(18)19)16-13-5-9-15(20-2)10-6-13;;;/h3,5-10H,1-2H3;1H3;1H;/q2*-1;;+3/p-1/b16-11+;;;
InChIKeyALDHPLZUGDSRPE-KOWHYRDCSA-M
XLogP4.68
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol
CID 164724152
1-(3H-anthracen-3-id-2-yl)-N-(4-methylphenyl)ethanimine;carbanide;tris(chloroiridium(2+));N-(4-methoxyphenyl)-1-(6-methyl-3H-naphthalen-3-id-2-yl)ethanimine;N-(4-methoxyphenyl)-1-(3H-naphthalen-3-id-2-yl)ethanimine;tris(1,2,3,4,5-pentamethylcyclopentane)
CID 162286962
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-(4-nitrophenyl)ethanimine
CID 177478664
N-(4-methoxyphenyl)-N'-(4-nitrophenyl)naphthalene-1-carboximidamide;hydrochloride
CID 163339593
O-[4-[1-[1-methyl-5-[C-methyl-N-(4-nitrophenyl)carbonimidoyl]pyrrol-2-yl]ethylideneamino]phenoxy]hydroxylamine
CID 18719525
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972
4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863332
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
CID 53227505
3-hydroxy-2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]cyclopent-2-en-1-one
CID 135528357

Frequently Asked Questions

What is the IUPAC name of carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine?
The IUPAC name of carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine (CID 162497299) is carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine.
What is the SMILES notation for carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine?
The canonical SMILES for carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine is COc1ccc(/N=C(\C)c2[c-]cc([N+](=O)[O-])cc2)cc1.Cl[Ir+2].[CH3-].
What is the InChIKey of carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine?
The InChIKey is ALDHPLZUGDSRPE-KOWHYRDCSA-M. The full InChI is InChI=1S/C15H13N2O3.CH3.ClH.Ir/c1-11(12-3-7-14(8-4-12)17(18)19)16-13-5-9-15(20-2)10-6-13;;;/h3,5-10H,1-2H3;1H3;1H;/q2*-1;;+3/p-1/b16-11+;;;.
What are the key properties of carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine?
carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine has a molecular weight of 511.99 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine is sourced from PubChem (CID 162497299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).