2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol

C47H60N4O — CID 88975405

IUPAC2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol
SMILESCC(Cc1ccc(Nc2ccc(Nc3ccc(Nc4ccc(NCc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)cc4)cc3)cc2)cc1)CC(C)(C)C
InChIInChI=1S/C47H60N4O/c1-32(30-45(2,3)4)27-33-11-13-37(14-12-33)49-39-19-21-41(22-20-39)51-42-25-23-40(24-26-42)50-38-17-15-36(16-18-38)48-31-34-28-35(46(5,6)7)29-43(44(34)52)47(8,9)10/h11-26,28-29,32,48-52H,27,30-31H2,1-10H3
InChIKeyWHBXUAHJWUUGLB-UHFFFAOYSA-N
MW697.02 g/mol
LogP13.44
Rot. Bonds12

About 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol

2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol (PubChem CID 88975405) has the molecular formula C47H60N4O and a molecular weight of 697.02 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol
PubChem CID88975405
Molecular FormulaC47H60N4O
Molecular Weight697.02 g/mol
Exact Mass696.48
IUPAC Name2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol
SMILESCC(Cc1ccc(Nc2ccc(Nc3ccc(Nc4ccc(NCc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)cc4)cc3)cc2)cc1)CC(C)(C)C
InChIInChI=1S/C47H60N4O/c1-32(30-45(2,3)4)27-33-11-13-37(14-12-33)49-39-19-21-41(22-20-39)51-42-25-23-40(24-26-42)50-38-17-15-36(16-18-38)48-31-34-28-35(46(5,6)7)29-43(44(34)52)47(8,9)10/h11-26,28-29,32,48-52H,27,30-31H2,1-10H3
InChIKeyWHBXUAHJWUUGLB-UHFFFAOYSA-N
XLogP13.44
TPSA68.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.02
LogP ≤ 513.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol (CID 88975405) is 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol is CC(Cc1ccc(Nc2ccc(Nc3ccc(Nc4ccc(NCc5cc(C(C)(C)C)cc(C(C)(C)C)c5O)cc4)cc3)cc2)cc1)CC(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol?
The InChIKey is WHBXUAHJWUUGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N4O/c1-32(30-45(2,3)4)27-33-11-13-37(14-12-33)49-39-19-21-41(22-20-39)51-42-25-23-40(24-26-42)50-38-17-15-36(16-18-38)48-31-34-28-35(46(5,6)7)29-43(44(34)52)47(8,9)10/h11-26,28-29,32,48-52H,27,30-31H2,1-10H3.
What are the key properties of 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol?
2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol has a molecular weight of 697.02 g/mol, XLogP of 13.44, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[4-[4-[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]anilino]anilino]methyl]phenol is sourced from PubChem (CID 88975405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).