2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol

C37H46N2O2 — CID 21053763

IUPAC2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol
SMILESCc1ccc(NCc2cc(Cc3cc(CNc4ccc(C)cc4)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C37H46N2O2/c1-24-9-13-30(14-10-24)38-22-26-17-28(34(40)32(19-26)36(3,4)5)21-29-18-27(20-33(35(29)41)37(6,7)8)23-39-31-15-11-25(2)12-16-31/h9-20,38-41H,21-23H2,1-8H3
InChIKeySAWFVMYGCUPKMJ-UHFFFAOYSA-N
MW550.79 g/mol
LogP9.12
Rot. Bonds8

About 2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol

2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol (PubChem CID 21053763) has the molecular formula C37H46N2O2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol
PubChem CID21053763
Molecular FormulaC37H46N2O2
Molecular Weight550.79 g/mol
Exact Mass550.36
IUPAC Name2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol
SMILESCc1ccc(NCc2cc(Cc3cc(CNc4ccc(C)cc4)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C37H46N2O2/c1-24-9-13-30(14-10-24)38-22-26-17-28(34(40)32(19-26)36(3,4)5)21-29-18-27(20-33(35(29)41)37(6,7)8)23-39-31-15-11-25(2)12-16-31/h9-20,38-41H,21-23H2,1-8H3
InChIKeySAWFVMYGCUPKMJ-UHFFFAOYSA-N
XLogP9.12
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol (CID 21053763) is 2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol is Cc1ccc(NCc2cc(Cc3cc(CNc4ccc(C)cc4)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol?
The InChIKey is SAWFVMYGCUPKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O2/c1-24-9-13-30(14-10-24)38-22-26-17-28(34(40)32(19-26)36(3,4)5)21-29-18-27(20-33(35(29)41)37(6,7)8)23-39-31-15-11-25(2)12-16-31/h9-20,38-41H,21-23H2,1-8H3.
What are the key properties of 2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol?
2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol has a molecular weight of 550.79 g/mol, XLogP of 9.12, 8 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-hydroxy-5-[(4-methylanilino)methyl]phenyl]methyl]-4-[(4-methylanilino)methyl]phenol is sourced from PubChem (CID 21053763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).