2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol

C63H83N3O2 — CID 58031369

IUPAC2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol
SMILESCC(Cc1ccc(Nc2ccc(Nc3ccc(Cc4ccc(N(Cc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)Cc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)cc3)cc2)cc1)CC(C)(C)C
InChIInChI=1S/C63H83N3O2/c1-42(39-59(2,3)4)33-43-17-23-48(24-18-43)64-50-27-29-51(30-28-50)65-49-25-19-44(20-26-49)34-45-21-31-52(32-22-45)66(40-46-35-53(60(5,6)7)57(67)54(36-46)61(8,9)10)41-47-37-55(62(11,12)13)58(68)56(38-47)63(14,15)16/h17-32,35-38,42,64-65,67-68H,33-34,39-41H2,1-16H3
InChIKeyJNJIOWPSZHTPFK-UHFFFAOYSA-N
MW914.38 g/mol
LogP17.19
Rot. Bonds14

About 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol

2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol (PubChem CID 58031369) has the molecular formula C63H83N3O2 and a molecular weight of 914.38 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol
PubChem CID58031369
Molecular FormulaC63H83N3O2
Molecular Weight914.38 g/mol
Exact Mass913.65
IUPAC Name2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol
SMILESCC(Cc1ccc(Nc2ccc(Nc3ccc(Cc4ccc(N(Cc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)Cc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)cc3)cc2)cc1)CC(C)(C)C
InChIInChI=1S/C63H83N3O2/c1-42(39-59(2,3)4)33-43-17-23-48(24-18-43)64-50-27-29-51(30-28-50)65-49-25-19-44(20-26-49)34-45-21-31-52(32-22-45)66(40-46-35-53(60(5,6)7)57(67)54(36-46)61(8,9)10)41-47-37-55(62(11,12)13)58(68)56(38-47)63(14,15)16/h17-32,35-38,42,64-65,67-68H,33-34,39-41H2,1-16H3
InChIKeyJNJIOWPSZHTPFK-UHFFFAOYSA-N
XLogP17.19
TPSA67.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.38
LogP ≤ 517.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol (CID 58031369) is 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol is CC(Cc1ccc(Nc2ccc(Nc3ccc(Cc4ccc(N(Cc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)Cc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)cc3)cc2)cc1)CC(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol?
The InChIKey is JNJIOWPSZHTPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H83N3O2/c1-42(39-59(2,3)4)33-43-17-23-48(24-18-43)64-50-27-29-51(30-28-50)65-49-25-19-44(20-26-49)34-45-21-31-52(32-22-45)66(40-46-35-53(60(5,6)7)57(67)54(36-46)61(8,9)10)41-47-37-55(62(11,12)13)58(68)56(38-47)63(14,15)16/h17-32,35-38,42,64-65,67-68H,33-34,39-41H2,1-16H3.
What are the key properties of 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol?
2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol has a molecular weight of 914.38 g/mol, XLogP of 17.19, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]phenyl]methyl]anilino]methyl]phenol is sourced from PubChem (CID 58031369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).