2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol

C43H55NO4 — CID 139698094

IUPAC2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol
SMILESCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OC)C(Cc1ccccc1)/N=C/c1c(C)ccc(C(C)(C)C)c1O
InChIInChI=1S/C43H55NO4/c1-28-18-21-33(42(8,9)10)39(45)32(28)27-44-38(24-29-16-14-13-15-17-29)43(46,34-25-30(40(2,3)4)19-22-36(34)47-11)35-26-31(41(5,6)7)20-23-37(35)48-12/h13-23,25-27,38,45-46H,24H2,1-12H3/b44-27+
InChIKeyZXZATDVJFDDIBH-ZSTTVQMRSA-N
MW649.92 g/mol
LogP9.58
Rot. Bonds9

About 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol

2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol (PubChem CID 139698094) has the molecular formula C43H55NO4 and a molecular weight of 649.92 g/mol. Its IUPAC name is 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol.

Molecular Properties

Compound Name2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol
PubChem CID139698094
Molecular FormulaC43H55NO4
Molecular Weight649.92 g/mol
Exact Mass649.41
IUPAC Name2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol
SMILESCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OC)C(Cc1ccccc1)/N=C/c1c(C)ccc(C(C)(C)C)c1O
InChIInChI=1S/C43H55NO4/c1-28-18-21-33(42(8,9)10)39(45)32(28)27-44-38(24-29-16-14-13-15-17-29)43(46,34-25-30(40(2,3)4)19-22-36(34)47-11)35-26-31(41(5,6)7)20-23-37(35)48-12/h13-23,25-27,38,45-46H,24H2,1-12H3/b44-27+
InChIKeyZXZATDVJFDDIBH-ZSTTVQMRSA-N
XLogP9.58
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.92
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol?
The IUPAC name of 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol (CID 139698094) is 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol.
What is the SMILES notation for 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol?
The canonical SMILES for 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol is COc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OC)C(Cc1ccccc1)/N=C/c1c(C)ccc(C(C)(C)C)c1O.
What is the InChIKey of 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol?
The InChIKey is ZXZATDVJFDDIBH-ZSTTVQMRSA-N. The full InChI is InChI=1S/C43H55NO4/c1-28-18-21-33(42(8,9)10)39(45)32(28)27-44-38(24-29-16-14-13-15-17-29)43(46,34-25-30(40(2,3)4)19-22-36(34)47-11)35-26-31(41(5,6)7)20-23-37(35)48-12/h13-23,25-27,38,45-46H,24H2,1-12H3/b44-27+.
What are the key properties of 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol?
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol has a molecular weight of 649.92 g/mol, XLogP of 9.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol is sourced from PubChem (CID 139698094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).