2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol

C42H63NO — CID 172643733

IUPAC2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1
InChIInChI=1S/C42H63NO/c1-37(2,3)26-41(13,14)28-17-20-31(21-18-28)43-35-22-19-29(42(15,16)27-38(4,5)6)23-32(35)33-24-30(39(7,8)9)25-34(36(33)44)40(10,11)12/h17-25,43-44H,26-27H2,1-16H3
InChIKeyHTFVVAMALMQEFW-UHFFFAOYSA-N
MW597.97 g/mol
LogP12.83
Rot. Bonds7

About 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol

2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol (PubChem CID 172643733) has the molecular formula C42H63NO and a molecular weight of 597.97 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol
PubChem CID172643733
Molecular FormulaC42H63NO
Molecular Weight597.97 g/mol
Exact Mass597.49
IUPAC Name2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1
InChIInChI=1S/C42H63NO/c1-37(2,3)26-41(13,14)28-17-20-31(21-18-28)43-35-22-19-29(42(15,16)27-38(4,5)6)23-32(35)33-24-30(39(7,8)9)25-34(36(33)44)40(10,11)12/h17-25,43-44H,26-27H2,1-16H3
InChIKeyHTFVVAMALMQEFW-UHFFFAOYSA-N
XLogP12.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.97
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol (CID 172643733) is 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol is CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1.
What is the InChIKey of 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol?
The InChIKey is HTFVVAMALMQEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63NO/c1-37(2,3)26-41(13,14)28-17-20-31(21-18-28)43-35-22-19-29(42(15,16)27-38(4,5)6)23-32(35)33-24-30(39(7,8)9)25-34(36(33)44)40(10,11)12/h17-25,43-44H,26-27H2,1-16H3.
What are the key properties of 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol?
2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol has a molecular weight of 597.97 g/mol, XLogP of 12.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol is sourced from PubChem (CID 172643733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).