carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol

C18H23IrNO5S-2 — CID 164724152

IUPACcarbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol
SMILESCOc1ccc(/N=C(\C)c2[c-]cc(CO)cc2)cc1.CS(=O)(=O)O.[CH3-].[Ir]
InChIInChI=1S/C16H16NO2.CH4O3S.CH3.Ir/c1-12(14-5-3-13(11-18)4-6-14)17-15-7-9-16(19-2)10-8-15;1-5(2,3)4;;/h3-5,7-10,18H,11H2,1-2H3;1H3,(H,2,3,4);1H3;/q-1;;-1;/b17-12+;;;
InChIKeyQOJUFZYSNFNGGX-DPSBJRLESA-N
MW557.67 g/mol
LogP3.08
Rot. Bonds4

About carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol

carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol (PubChem CID 164724152) has the molecular formula C18H23IrNO5S-2 and a molecular weight of 557.67 g/mol. Its IUPAC name is carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol.

Molecular Properties

Compound Namecarbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol
PubChem CID164724152
Molecular FormulaC18H23IrNO5S-2
Molecular Weight557.67 g/mol
Exact Mass558.09
IUPAC Namecarbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol
SMILESCOc1ccc(/N=C(\C)c2[c-]cc(CO)cc2)cc1.CS(=O)(=O)O.[CH3-].[Ir]
InChIInChI=1S/C16H16NO2.CH4O3S.CH3.Ir/c1-12(14-5-3-13(11-18)4-6-14)17-15-7-9-16(19-2)10-8-15;1-5(2,3)4;;/h3-5,7-10,18H,11H2,1-2H3;1H3,(H,2,3,4);1H3;/q-1;;-1;/b17-12+;;;
InChIKeyQOJUFZYSNFNGGX-DPSBJRLESA-N
XLogP3.08
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-1-(4-nitrobenzene-6-id-1-yl)ethanimine
CID 162497299
(4-methoxyphenyl)methanol
CID 7738
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-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
[4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylphenyl]methanol
CID 142526629
[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 110004688
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenyl]methanol
CID 90128560
N-(4-methoxyphenyl)butan-2-imine
CID 15683591
[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)iodanium
CID 87105153
(4-methoxyphenyl)methanol;nitric acid
CID 71402449
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548

Frequently Asked Questions

What is the IUPAC name of carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol?
The IUPAC name of carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol (CID 164724152) is carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol.
What is the SMILES notation for carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol?
The canonical SMILES for carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol is COc1ccc(/N=C(\C)c2[c-]cc(CO)cc2)cc1.CS(=O)(=O)O.[CH3-].[Ir].
What is the InChIKey of carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol?
The InChIKey is QOJUFZYSNFNGGX-DPSBJRLESA-N. The full InChI is InChI=1S/C16H16NO2.CH4O3S.CH3.Ir/c1-12(14-5-3-13(11-18)4-6-14)17-15-7-9-16(19-2)10-8-15;1-5(2,3)4;;/h3-5,7-10,18H,11H2,1-2H3;1H3,(H,2,3,4);1H3;/q-1;;-1;/b17-12+;;;.
What are the key properties of carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol?
carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol has a molecular weight of 557.67 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iridium;methanesulfonic acid;[4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]benzene-5-id-1-yl]methanol is sourced from PubChem (CID 164724152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).