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)

C95H121Cl3Ir3N3O2 — CID 162286962

IUPAC1-(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)
SMILESC/C(=N\c1ccc(C)cc1)c1[c-]cc2cc3ccccc3cc2c1.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.COc1ccc(/N=C(\C)c2[c-]cc3cc(C)ccc3c2)cc1.COc1ccc(/N=C(\C)c2[c-]cc3ccccc3c2)cc1.Cl[Ir+2].Cl[Ir+2].Cl[Ir+2].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C23H18N.C20H18NO.C19H16NO.3C10H20.3CH3.3ClH.3Ir/c1-16-7-11-23(12-8-16)24-17(2)18-9-10-21-14-19-5-3-4-6-20(19)15-22(21)13-18;1-14-4-5-18-13-16(6-7-17(18)12-14)15(2)21-19-8-10-20(22-3)11-9-19;1-14(20-18-9-11-19(21-2)12-10-18)16-8-7-15-5-3-4-6-17(15)13-16;3*1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;/h3-8,10-15H,1-2H3;4-5,7-13H,1-3H3;3-7,9-13H,1-2H3;3*6-10H,1-5H3;3*1H3;3*1H;;;/q3*-1;;;;3*-1;;;;3*+3/p-3/b24-17+;21-15+;20-14+;;;;;;;;;;;;
InChIKeyCKEUNRVNWFYEMF-OTFXBHJASA-K
MW2020.04 g/mol
LogP29.08
Rot. Bonds8

About 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)

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) (PubChem CID 162286962) has the molecular formula C95H121Cl3Ir3N3O2 and a molecular weight of 2020.04 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-(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)
PubChem CID162286962
Molecular FormulaC95H121Cl3Ir3N3O2
Molecular Weight2020.04 g/mol
Exact Mass2019.74
IUPAC Name1-(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)
SMILESC/C(=N\c1ccc(C)cc1)c1[c-]cc2cc3ccccc3cc2c1.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.COc1ccc(/N=C(\C)c2[c-]cc3cc(C)ccc3c2)cc1.COc1ccc(/N=C(\C)c2[c-]cc3ccccc3c2)cc1.Cl[Ir+2].Cl[Ir+2].Cl[Ir+2].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C23H18N.C20H18NO.C19H16NO.3C10H20.3CH3.3ClH.3Ir/c1-16-7-11-23(12-8-16)24-17(2)18-9-10-21-14-19-5-3-4-6-20(19)15-22(21)13-18;1-14-4-5-18-13-16(6-7-17(18)12-14)15(2)21-19-8-10-20(22-3)11-9-19;1-14(20-18-9-11-19(21-2)12-10-18)16-8-7-15-5-3-4-6-17(15)13-16;3*1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;/h3-8,10-15H,1-2H3;4-5,7-13H,1-3H3;3-7,9-13H,1-2H3;3*6-10H,1-5H3;3*1H3;3*1H;;;/q3*-1;;;;3*-1;;;;3*+3/p-3/b24-17+;21-15+;20-14+;;;;;;;;;;;;
InChIKeyCKEUNRVNWFYEMF-OTFXBHJASA-K
XLogP29.08
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002020.04
LogP ≤ 529.08
H-Bond Donors ≤ 50
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Related Compounds

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1-[2-(1,2,3,4,5,6-hexamethylcyclohexyl)-4-methoxyphenyl]-N-(4-methoxyphenyl)ethanimine
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N'-(4-methoxyphenyl)-1-benzofuran-2-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is C/C(=N\c1ccc(C)cc1)c1[c-]cc2cc3ccccc3cc2c1.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.CC1C(C)C(C)C(C)C1C.COc1ccc(/N=C(\C)c2[c-]cc3cc(C)ccc3c2)cc1.COc1ccc(/N=C(\C)c2[c-]cc3ccccc3c2)cc1.Cl[Ir+2].Cl[Ir+2].Cl[Ir+2].[CH3-].[CH3-].[CH3-].
What is the InChIKey of 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)?
The InChIKey is CKEUNRVNWFYEMF-OTFXBHJASA-K. The full InChI is InChI=1S/C23H18N.C20H18NO.C19H16NO.3C10H20.3CH3.3ClH.3Ir/c1-16-7-11-23(12-8-16)24-17(2)18-9-10-21-14-19-5-3-4-6-20(19)15-22(21)13-18;1-14-4-5-18-13-16(6-7-17(18)12-14)15(2)21-19-8-10-20(22-3)11-9-19;1-14(20-18-9-11-19(21-2)12-10-18)16-8-7-15-5-3-4-6-17(15)13-16;3*1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;/h3-8,10-15H,1-2H3;4-5,7-13H,1-3H3;3-7,9-13H,1-2H3;3*6-10H,1-5H3;3*1H3;3*1H;;;/q3*-1;;;;3*-1;;;;3*+3/p-3/b24-17+;21-15+;20-14+;;;;;;;;;;;;.
What are the key properties of 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)?
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) has a molecular weight of 2020.04 g/mol, XLogP of 29.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 162286962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).