carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine

C21H25ClIrNO3 — CID 162497305

IUPACcarbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine
SMILESCOCCOc1[c-]c2c(cc1)CCC/C2=N\c1ccc(OC)cc1.Cl[Ir+2].[CH3-]
InChIInChI=1S/C20H22NO3.CH3.ClH.Ir/c1-22-12-13-24-18-9-6-15-4-3-5-20(19(15)14-18)21-16-7-10-17(23-2)11-8-16;;;/h6-11H,3-5,12-13H2,1-2H3;1H3;1H;/q2*-1;;+3/p-1/b21-20+;;;
InChIKeyRDXNCOFMUDLZDP-BFUOAJNWSA-M
MW567.11 g/mol
LogP5.11
Rot. Bonds6

About carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine

carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine (PubChem CID 162497305) has the molecular formula C21H25ClIrNO3 and a molecular weight of 567.11 g/mol. Its IUPAC name is carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine.

Molecular Properties

Compound Namecarbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine
PubChem CID162497305
Molecular FormulaC21H25ClIrNO3
Molecular Weight567.11 g/mol
Exact Mass567.12
IUPAC Namecarbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine
SMILESCOCCOc1[c-]c2c(cc1)CCC/C2=N\c1ccc(OC)cc1.Cl[Ir+2].[CH3-]
InChIInChI=1S/C20H22NO3.CH3.ClH.Ir/c1-22-12-13-24-18-9-6-15-4-3-5-20(19(15)14-18)21-16-7-10-17(23-2)11-8-16;;;/h6-11H,3-5,12-13H2,1-2H3;1H3;1H;/q2*-1;;+3/p-1/b21-20+;;;
InChIKeyRDXNCOFMUDLZDP-BFUOAJNWSA-M
XLogP5.11
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.11
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate
CID 162497286
carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane
CID 162294262
methyl 2-[[8-(4-methoxyphenyl)imino-6,7-dihydro-5H-naphthalen-2-yl]oxy]acetate
CID 148980202
N-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-naphthalen-1-imine
CID 162286968
N-(4-methoxyphenyl)-7-[(1R)-2-methoxy-1-phenylethoxy]-8-propan-2-yl-3,4-dihydro-2H-naphthalen-1-imine
CID 164724177
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-imine
CID 11440428
N-(4-methoxyphenyl)-1,3-diphenyl-5,6-dihydro-4H-pentalen-2-imine
CID 11440319
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
CID 6090314
5-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 174495495
1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]pyrrole
CID 134951685
tert-butyl N-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)carbamate
CID 67498547
5-[bromo-(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63437562

Frequently Asked Questions

What is the IUPAC name of carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine?
The IUPAC name of carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine (CID 162497305) is carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine.
What is the SMILES notation for carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine?
The canonical SMILES for carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine is COCCOc1[c-]c2c(cc1)CCC/C2=N\c1ccc(OC)cc1.Cl[Ir+2].[CH3-].
What is the InChIKey of carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine?
The InChIKey is RDXNCOFMUDLZDP-BFUOAJNWSA-M. The full InChI is InChI=1S/C20H22NO3.CH3.ClH.Ir/c1-22-12-13-24-18-9-6-15-4-3-5-20(19(15)14-18)21-16-7-10-17(23-2)11-8-16;;;/h6-11H,3-5,12-13H2,1-2H3;1H3;1H;/q2*-1;;+3/p-1/b21-20+;;;.
What are the key properties of carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine?
carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine has a molecular weight of 567.11 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine is sourced from PubChem (CID 162497305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).