2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium

C38H61O2Y- — CID 157282834

IUPAC2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium
SMILES[CH2-]c1cc(C(C)(C)CC(C)(C)C)cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c2O)c1O.[Y]
InChIInChI=1S/C38H61O2.Y/c1-25-17-28(36(11,12)22-33(2,3)4)19-26(31(25)39)18-27-20-29(37(13,14)23-34(5,6)7)21-30(32(27)40)38(15,16)24-35(8,9)10;/h17,19-21,39-40H,1,18,22-24H2,2-16H3;/q-1;
InChIKeyAXDHELGRPSFMTL-UHFFFAOYSA-N
MW638.81 g/mol
LogP11.01
Rot. Bonds8

About 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium

2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium (PubChem CID 157282834) has the molecular formula C38H61O2Y- and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium.

Molecular Properties

Compound Name2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium
PubChem CID157282834
Molecular FormulaC38H61O2Y-
Molecular Weight638.81 g/mol
Exact Mass638.37
IUPAC Name2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium
SMILES[CH2-]c1cc(C(C)(C)CC(C)(C)C)cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c2O)c1O.[Y]
InChIInChI=1S/C38H61O2.Y/c1-25-17-28(36(11,12)22-33(2,3)4)19-26(31(25)39)18-27-20-29(37(13,14)23-34(5,6)7)21-30(32(27)40)38(15,16)24-35(8,9)10;/h17,19-21,39-40H,1,18,22-24H2,2-16H3;/q-1;
InChIKeyAXDHELGRPSFMTL-UHFFFAOYSA-N
XLogP11.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 87580532
2-(2-methylprop-1-enyl)-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 58223850
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 19017896
4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22769774
2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-methylphenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzoic acid
CID 19855774
2-ethyl-4-(3-hydroxypropyl)-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 22734661
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87507091
2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 51983771
3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 141172794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium?
The IUPAC name of 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium (CID 157282834) is 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium.
What is the SMILES notation for 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium?
The canonical SMILES for 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium is [CH2-]c1cc(C(C)(C)CC(C)(C)C)cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c2O)c1O.[Y].
What is the InChIKey of 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium?
The InChIKey is AXDHELGRPSFMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61O2.Y/c1-25-17-28(36(11,12)22-33(2,3)4)19-26(31(25)39)18-27-20-29(37(13,14)23-34(5,6)7)21-30(32(27)40)38(15,16)24-35(8,9)10;/h17,19-21,39-40H,1,18,22-24H2,2-16H3;/q-1;.
What are the key properties of 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium?
2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium has a molecular weight of 638.81 g/mol, XLogP of 11.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium is sourced from PubChem (CID 157282834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).