2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene

C48H61NO2 — CID 139141778

IUPAC2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene
SMILESCc1ccc(Nc2c(Cc3cc(C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2Cc2cc(C)cc(C(C)(C)C)c2O)cc1.Cc1ccccc1
InChIInChI=1S/C41H53NO2.C7H8/c1-25-13-15-33(16-14-25)42-36-28(21-30-17-26(2)19-34(37(30)43)40(7,8)9)23-32(39(4,5)6)24-29(36)22-31-18-27(3)20-35(38(31)44)41(10,11)12;1-7-5-3-2-4-6-7/h13-20,23-24,42-44H,21-22H2,1-12H3;2-6H,1H3
InChIKeyRMYMMFSWNRYKIV-UHFFFAOYSA-N
MW684.02 g/mol
LogP12.84
Rot. Bonds6

About 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene

2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene (PubChem CID 139141778) has the molecular formula C48H61NO2 and a molecular weight of 684.02 g/mol. Its IUPAC name is 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene.

Molecular Properties

Compound Name2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene
PubChem CID139141778
Molecular FormulaC48H61NO2
Molecular Weight684.02 g/mol
Exact Mass683.47
IUPAC Name2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene
SMILESCc1ccc(Nc2c(Cc3cc(C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2Cc2cc(C)cc(C(C)(C)C)c2O)cc1.Cc1ccccc1
InChIInChI=1S/C41H53NO2.C7H8/c1-25-13-15-33(16-14-25)42-36-28(21-30-17-26(2)19-34(37(30)43)40(7,8)9)23-32(39(4,5)6)24-29(36)22-31-18-27(3)20-35(38(31)44)41(10,11)12;1-7-5-3-2-4-6-7/h13-20,23-24,42-44H,21-22H2,1-12H3;2-6H,1H3
InChIKeyRMYMMFSWNRYKIV-UHFFFAOYSA-N
XLogP12.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.02
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene?
The IUPAC name of 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene (CID 139141778) is 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene.
What is the SMILES notation for 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene?
The canonical SMILES for 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene is Cc1ccc(Nc2c(Cc3cc(C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2Cc2cc(C)cc(C(C)(C)C)c2O)cc1.Cc1ccccc1.
What is the InChIKey of 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene?
The InChIKey is RMYMMFSWNRYKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53NO2.C7H8/c1-25-13-15-33(16-14-25)42-36-28(21-30-17-26(2)19-34(37(30)43)40(7,8)9)23-32(39(4,5)6)24-29(36)22-31-18-27(3)20-35(38(31)44)41(10,11)12;1-7-5-3-2-4-6-7/h13-20,23-24,42-44H,21-22H2,1-12H3;2-6H,1H3.
What are the key properties of 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene?
2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene has a molecular weight of 684.02 g/mol, XLogP of 12.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene is sourced from PubChem (CID 139141778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).