hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol

C33H37O3Ti — CID 87252011

IUPAChydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1C(C)(C)c1ccccc1.O=[Ti]O
InChIInChI=1S/C33H36O.H2O.O.Ti/c1-31(2,24-16-10-7-11-17-24)27-22-23-28(34)30(33(5,6)26-20-14-9-15-21-26)29(27)32(3,4)25-18-12-8-13-19-25;;;/h7-23,34H,1-6H3;1H2;;/q;;;+1/p-1
InChIKeyGRGYMRDCSSSLOT-UHFFFAOYSA-M
MW529.52 g/mol
LogP7.69
Rot. Bonds6

About hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol

hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol (PubChem CID 87252011) has the molecular formula C33H37O3Ti and a molecular weight of 529.52 g/mol. Its IUPAC name is hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Namehydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol
PubChem CID87252011
Molecular FormulaC33H37O3Ti
Molecular Weight529.52 g/mol
Exact Mass529.22
IUPAC Namehydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1C(C)(C)c1ccccc1.O=[Ti]O
InChIInChI=1S/C33H36O.H2O.O.Ti/c1-31(2,24-16-10-7-11-17-24)27-22-23-28(34)30(33(5,6)26-20-14-9-15-21-26)29(27)32(3,4)25-18-12-8-13-19-25;;;/h7-23,34H,1-6H3;1H2;;/q;;;+1/p-1
InChIKeyGRGYMRDCSSSLOT-UHFFFAOYSA-M
XLogP7.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol?
The IUPAC name of hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol (CID 87252011) is hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol?
The canonical SMILES for hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol is CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1C(C)(C)c1ccccc1.O=[Ti]O.
What is the InChIKey of hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol?
The InChIKey is GRGYMRDCSSSLOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H36O.H2O.O.Ti/c1-31(2,24-16-10-7-11-17-24)27-22-23-28(34)30(33(5,6)26-20-14-9-15-21-26)29(27)32(3,4)25-18-12-8-13-19-25;;;/h7-23,34H,1-6H3;1H2;;/q;;;+1/p-1.
What are the key properties of hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol?
hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol has a molecular weight of 529.52 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(oxo)titanium;2,3,4-tris(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 87252011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).