2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol

C43H55NO5 — CID 139698035

IUPAC2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol
SMILESCOc1cc(/C=N/C(Cc2ccccc2)C(O)(c2cc(C(C)(C)C)ccc2OC)c2cc(C(C)(C)C)ccc2OC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C43H55NO5/c1-40(2,3)30-18-20-36(48-11)33(24-30)43(46,34-25-31(41(4,5)6)19-21-37(34)49-12)38(22-28-16-14-13-15-17-28)44-27-29-23-32(47-10)26-35(39(29)45)42(7,8)9/h13-21,23-27,38,45-46H,22H2,1-12H3/b44-27+
InChIKeyPUTYZCGTWLCIHR-ZSTTVQMRSA-N
MW665.92 g/mol
LogP9.28
Rot. Bonds10

About 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol

2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol (PubChem CID 139698035) has the molecular formula C43H55NO5 and a molecular weight of 665.92 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-4-methoxyphenol.

Molecular Properties

Compound Name2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol
PubChem CID139698035
Molecular FormulaC43H55NO5
Molecular Weight665.92 g/mol
Exact Mass665.41
IUPAC Name2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol
SMILESCOc1cc(/C=N/C(Cc2ccccc2)C(O)(c2cc(C(C)(C)C)ccc2OC)c2cc(C(C)(C)C)ccc2OC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C43H55NO5/c1-40(2,3)30-18-20-36(48-11)33(24-30)43(46,34-25-31(41(4,5)6)19-21-37(34)49-12)38(22-28-16-14-13-15-17-28)44-27-29-23-32(47-10)26-35(39(29)45)42(7,8)9/h13-21,23-27,38,45-46H,22H2,1-12H3/b44-27+
InChIKeyPUTYZCGTWLCIHR-ZSTTVQMRSA-N
XLogP9.28
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.92
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol
CID 139698094
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698056
2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698054
2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(4-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698060
2-[[2,2-bis(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-1-(2-methoxyphenyl)ethyl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698086
2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane
CID 135455011
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
2-tert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]-4-methoxyphenol
CID 137088814
2-chloro-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol
CID 135934907
2-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]-6-methylphenol
CID 135891732
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2-amino-1,1-bis(5-tert-butyl-2-methoxyphenyl)-4-methylpentan-1-ol
CID 139698065

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-4-methoxyphenol?
The IUPAC name of 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol (CID 139698035) is 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol.
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-4-methoxyphenol?
The canonical SMILES for 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol is COc1cc(/C=N/C(Cc2ccccc2)C(O)(c2cc(C(C)(C)C)ccc2OC)c2cc(C(C)(C)C)ccc2OC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol?
The InChIKey is PUTYZCGTWLCIHR-ZSTTVQMRSA-N. The full InChI is InChI=1S/C43H55NO5/c1-40(2,3)30-18-20-36(48-11)33(24-30)43(46,34-25-31(41(4,5)6)19-21-37(34)49-12)38(22-28-16-14-13-15-17-28)44-27-29-23-32(47-10)26-35(39(29)45)42(7,8)9/h13-21,23-27,38,45-46H,22H2,1-12H3/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-4-methoxyphenol?
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol has a molecular weight of 665.92 g/mol, XLogP of 9.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-4-methoxyphenol is sourced from PubChem (CID 139698035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).