carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane

C29H41ClIrNO — CID 162294262

IUPACcarbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane
SMILESCC1C(C)C(C)C(C)C1C.COc1ccc(/N=C2\CCCc3cc(C)c[c-]c32)cc1.Cl[Ir+2].[CH3-]
InChIInChI=1S/C18H18NO.C10H20.CH3.ClH.Ir/c1-13-6-11-17-14(12-13)4-3-5-18(17)19-15-7-9-16(20-2)10-8-15;1-6-7(2)9(4)10(5)8(6)3;;;/h6-10,12H,3-5H2,1-2H3;6-10H,1-5H3;1H3;1H;/q-1;;-1;;+3/p-1/b19-18+;;;;
InChIKeyLVYDPUJBSHTLCN-UJWNJGKXSA-M
MW647.32 g/mol
LogP8.58
Rot. Bonds2

About carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane

carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane (PubChem CID 162294262) has the molecular formula C29H41ClIrNO and a molecular weight of 647.32 g/mol. Its IUPAC name is carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane.

Molecular Properties

Compound Namecarbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane
PubChem CID162294262
Molecular FormulaC29H41ClIrNO
Molecular Weight647.32 g/mol
Exact Mass647.25
IUPAC Namecarbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane
SMILESCC1C(C)C(C)C(C)C1C.COc1ccc(/N=C2\CCCc3cc(C)c[c-]c32)cc1.Cl[Ir+2].[CH3-]
InChIInChI=1S/C18H18NO.C10H20.CH3.ClH.Ir/c1-13-6-11-17-14(12-13)4-3-5-18(17)19-15-7-9-16(20-2)10-8-15;1-6-7(2)9(4)10(5)8(6)3;;;/h6-10,12H,3-5H2,1-2H3;6-10H,1-5H3;1H3;1H;/q-1;;-1;;+3/p-1/b19-18+;;;;
InChIKeyLVYDPUJBSHTLCN-UJWNJGKXSA-M
XLogP8.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.32
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-naphthalen-1-imine
CID 162286968
carbanide;chloroiridium(2+);7-(2-methoxyethoxy)-N-(4-methoxyphenyl)-2,3,4,8-tetrahydronaphthalen-8-id-1-imine
CID 162497305
methyl 2-[[8-(4-methoxyphenyl)imino-6,7-dihydro-5H-naphthalen-2-yl]oxy]acetate
CID 148980202
carbanide;iridium;methanesulfonic acid;methyl 2-[[8-(4-methoxyphenyl)imino-1,5,6,7-tetrahydronaphthalen-1-id-2-yl]oxy]acetate
CID 162497286
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
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-imine
CID 11440428
N-(4-methoxyphenyl)-2,6-dimethylcyclohexan-1-imine
CID 19962585
N-(4-methoxyphenyl)-7-[(1R)-2-methoxy-1-phenylethoxy]-8-propan-2-yl-3,4-dihydro-2H-naphthalen-1-imine
CID 164724177
N-(4-methoxyphenyl)-1,3-diphenyl-5,6-dihydro-4H-pentalen-2-imine
CID 11440319
N-(4-methoxyphenyl)-1,3-thiaselenan-2-imine
CID 138974484
5-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 174495495
N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylaniline
CID 6076381

Frequently Asked Questions

What is the IUPAC name of carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane?
The IUPAC name of 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) is carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane.
What is the SMILES notation for carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane?
The canonical SMILES for carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane is CC1C(C)C(C)C(C)C1C.COc1ccc(/N=C2\CCCc3cc(C)c[c-]c32)cc1.Cl[Ir+2].[CH3-].
What is the InChIKey of carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane?
The InChIKey is LVYDPUJBSHTLCN-UJWNJGKXSA-M. The full InChI is InChI=1S/C18H18NO.C10H20.CH3.ClH.Ir/c1-13-6-11-17-14(12-13)4-3-5-18(17)19-15-7-9-16(20-2)10-8-15;1-6-7(2)9(4)10(5)8(6)3;;;/h6-10,12H,3-5H2,1-2H3;6-10H,1-5H3;1H3;1H;/q-1;;-1;;+3/p-1/b19-18+;;;;.
What are the key properties of carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane?
carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane has a molecular weight of 647.32 g/mol, XLogP of 8.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chloroiridium(2+);N-(4-methoxyphenyl)-6-methyl-2,3,4,8-tetrahydronaphthalen-8-id-1-imine;1,2,3,4,5-pentamethylcyclopentane is sourced from PubChem (CID 162294262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).