2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium

C27H44O4Ti — CID 134902928

IUPAC2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium
SMILESCC(C)(C)c1cccc(Cc2cccc(C(C)(C)C)c2O)c1O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C21H28O2.2C3H8O.Ti/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6;2*1-3(2)4;/h7-12,22-23H,13H2,1-6H3;2*3-4H,1-2H3;
InChIKeyUNFKXECVKSLTMM-UHFFFAOYSA-N
MW480.51 g/mol
LogP6.06
Rot. Bonds2

About 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium

2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium (PubChem CID 134902928) has the molecular formula C27H44O4Ti and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium.

Molecular Properties

Compound Name2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium
PubChem CID134902928
Molecular FormulaC27H44O4Ti
Molecular Weight480.51 g/mol
Exact Mass480.27
IUPAC Name2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium
SMILESCC(C)(C)c1cccc(Cc2cccc(C(C)(C)C)c2O)c1O.CC(C)O.CC(C)O.[Ti]
InChIInChI=1S/C21H28O2.2C3H8O.Ti/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6;2*1-3(2)4;/h7-12,22-23H,13H2,1-6H3;2*3-4H,1-2H3;
InChIKeyUNFKXECVKSLTMM-UHFFFAOYSA-N
XLogP6.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-6-[(2,3-dimethylphenyl)methyl]phenol
CID 22216122
2-tert-butyl-6-[(2-hydroxy-5-methylphenyl)methyl]phenol
CID 86162774
2-tert-butyl-6-[[2,6-di(propan-2-yl)anilino]methyl]phenol
CID 174772917
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol
CID 123908661
2-tert-butyl-6-pentadecylphenol
CID 151192860
2-tert-butyl-6-[2-hydroxy-3-(2-hydroxyethylamino)propyl]phenol
CID 139768859
2-tert-butyl-6-[(2-hydroxyethylamino)methyl]phenol
CID 21199225
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol
CID 140654415
2-tert-butyl-6-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]phenol;propane
CID 142912505
2-(2,2-dimethylpropyl)-6-[[3-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]phenol
CID 12617722
4-(3-tert-butyl-2-hydroxyphenyl)butanoic acid
CID 117345129

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium?
The IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium (CID 134902928) is 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium.
What is the SMILES notation for 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium?
The canonical SMILES for 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium is CC(C)(C)c1cccc(Cc2cccc(C(C)(C)C)c2O)c1O.CC(C)O.CC(C)O.[Ti].
What is the InChIKey of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium?
The InChIKey is UNFKXECVKSLTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2.2C3H8O.Ti/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6;2*1-3(2)4;/h7-12,22-23H,13H2,1-6H3;2*3-4H,1-2H3;.
What are the key properties of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium?
2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium has a molecular weight of 480.51 g/mol, XLogP of 6.06, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium is sourced from PubChem (CID 134902928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).