(1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)

C27H31CrF6NO2Sb- — CID 135405331

About (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)

(1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-) (PubChem CID 135405331) has the molecular formula C27H31CrF6NO2Sb- and a molecular weight of 689.29 g/mol. Its IUPAC name is (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-).

Molecular Properties

• Compound Name: (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)
• PubChem CID: 135405331
• Molecular Formula: C27H31CrF6NO2Sb-
• Molecular Weight: 689.29 g/mol
• Exact Mass: 688.07
• IUPAC Name: (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)
• SMILES: Cc1cc(/C=N\[C@@H]2c3ccccc3C[C@@H]2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.F[Sb-](F)(F)(F)(F)F.[Cr]
• InChI: InChI=1S/C27H31NO2.Cr.6FH.Sb/c1-16-6-21(15-28-25-22-5-3-2-4-20(22)11-24(25)29)26(30)23(7-16)27-12-17-8-18(13-27)10-19(9-17)14-27;;;;;;;;/h2-7,15,17-19,24-25,29-30H,8-14H2,1H3;;6*1H;/q;;;;;;;;+5/p-6/b28-15-;;;;;;;;/t17?,18?,19?,24-,25+,27?;;;;;;;;/m0......../s1
• InChIKey: AORVXYVWHKCVLS-MWPCXSBHSA-H
• XLogP: 7.38
• TPSA: 52.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.29
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)?

The IUPAC name of (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-) (CID 135405331) is (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-).

What is the SMILES notation for (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)?

The canonical SMILES for (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-) is Cc1cc(/C=N\[C@@H]2c3ccccc3C[C@@H]2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.F[Sb-](F)(F)(F)(F)F.[Cr].

What is the InChIKey of (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)?

The InChIKey is AORVXYVWHKCVLS-MWPCXSBHSA-H. The full InChI is InChI=1S/C27H31NO2.Cr.6FH.Sb/c1-16-6-21(15-28-25-22-5-3-2-4-20(22)11-24(25)29)26(30)23(7-16)27-12-17-8-18(13-27)10-19(9-17)14-27;;;;;;;;/h2-7,15,17-19,24-25,29-30H,8-14H2,1H3;;6*1H;/q;;;;;;;;+5/p-6/b28-15-;;;;;;;;/t17?,18?,19?,24-,25+,27?;;;;;;;;/m0......../s1.

What are the key properties of (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)?

(1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-) has a molecular weight of 689.29 g/mol, XLogP of 7.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-) is sourced from PubChem (CID 135405331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).