2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium

C48H63N3O7PRu+2 — CID 140711051

IUPAC2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1ccccc1C=[Ru+].O=[N+]([O-])c1ccc(O)c(CN(Cc2cc([N+](=O)[O-])ccc2O)c2ccccc2)c1
InChIInChI=1S/C20H17N3O6.C18H33P.C10H12O.Ru/c24-19-8-6-17(22(26)27)10-14(19)12-21(16-4-2-1-3-5-16)13-15-11-18(23(28)29)7-9-20(15)25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11-10-7-5-4-6-9(10)3;/h1-11,24-25H,12-13H2;16-18H,1-15H2;3-8H,1-2H3;/q;;;+1/p+1
InChIKeyQSXJLGKSOFNHNN-UHFFFAOYSA-O
MW926.09 g/mol
LogP12.49
Rot. Bonds13

About 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium

2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium (PubChem CID 140711051) has the molecular formula C48H63N3O7PRu+2 and a molecular weight of 926.09 g/mol. Its IUPAC name is 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium.

Molecular Properties

Compound Name2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium
PubChem CID140711051
Molecular FormulaC48H63N3O7PRu+2
Molecular Weight926.09 g/mol
Exact Mass926.34
IUPAC Name2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1ccccc1C=[Ru+].O=[N+]([O-])c1ccc(O)c(CN(Cc2cc([N+](=O)[O-])ccc2O)c2ccccc2)c1
InChIInChI=1S/C20H17N3O6.C18H33P.C10H12O.Ru/c24-19-8-6-17(22(26)27)10-14(19)12-21(16-4-2-1-3-5-16)13-15-11-18(23(28)29)7-9-20(15)25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11-10-7-5-4-6-9(10)3;/h1-11,24-25H,12-13H2;16-18H,1-15H2;3-8H,1-2H3;/q;;;+1/p+1
InChIKeyQSXJLGKSOFNHNN-UHFFFAOYSA-O
XLogP12.49
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.09
LogP ≤ 512.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
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CID 86892358
1-(1-adamantyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;azorous acid;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;bis(dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium);(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium
CID 159708849
phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
CID 136825589
2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol
CID 4598478
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate
CID 90273172
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
CID 71372012
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium?
The IUPAC name of 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium (CID 140711051) is 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium.
What is the SMILES notation for 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium?
The canonical SMILES for 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1ccccc1C=[Ru+].O=[N+]([O-])c1ccc(O)c(CN(Cc2cc([N+](=O)[O-])ccc2O)c2ccccc2)c1.
What is the InChIKey of 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium?
The InChIKey is QSXJLGKSOFNHNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N3O6.C18H33P.C10H12O.Ru/c24-19-8-6-17(22(26)27)10-14(19)12-21(16-4-2-1-3-5-16)13-15-11-18(23(28)29)7-9-20(15)25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11-10-7-5-4-6-9(10)3;/h1-11,24-25H,12-13H2;16-18H,1-15H2;3-8H,1-2H3;/q;;;+1/p+1.
What are the key properties of 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium?
2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium has a molecular weight of 926.09 g/mol, XLogP of 12.49, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2-hydroxy-5-nitrophenyl)methyl]anilino]methyl]-4-nitrophenol;(2-propan-2-yloxyphenyl)methylideneruthenium(1+);tricyclohexylphosphanium is sourced from PubChem (CID 140711051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).