4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol

C56H73N7O2 — CID 118094946

IUPAC4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
SMILESCC(C)CC(C)N(c1ccc(Nc2ccccc2)cc1)c1nc(OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc(N(c2ccc(Nc3ccccc3)cc2)C(C)CC(C)C)n1
InChIInChI=1S/C56H73N7O2/c1-38(2)34-40(5)62(47-29-25-45(26-30-47)57-43-21-15-13-16-22-43)52-59-53(63(41(6)35-39(3)4)48-31-27-46(28-32-48)58-44-23-17-14-18-24-44)61-54(60-52)65-33-19-20-42-36-49(55(7,8)9)51(64)50(37-42)56(10,11)12/h13-18,21-32,36-41,57-58,64H,19-20,33-35H2,1-12H3
InChIKeyKMVQUYDOBJQBKV-UHFFFAOYSA-N
MW876.25 g/mol
LogP14.82
Rot. Bonds19

About 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol

4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol (PubChem CID 118094946) has the molecular formula C56H73N7O2 and a molecular weight of 876.25 g/mol. Its IUPAC name is 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
PubChem CID118094946
Molecular FormulaC56H73N7O2
Molecular Weight876.25 g/mol
Exact Mass875.58
IUPAC Name4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
SMILESCC(C)CC(C)N(c1ccc(Nc2ccccc2)cc1)c1nc(OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc(N(c2ccc(Nc3ccccc3)cc2)C(C)CC(C)C)n1
InChIInChI=1S/C56H73N7O2/c1-38(2)34-40(5)62(47-29-25-45(26-30-47)57-43-21-15-13-16-22-43)52-59-53(63(41(6)35-39(3)4)48-31-27-46(28-32-48)58-44-23-17-14-18-24-44)61-54(60-52)65-33-19-20-42-36-49(55(7,8)9)51(64)50(37-42)56(10,11)12/h13-18,21-32,36-41,57-58,64H,19-20,33-35H2,1-12H3
InChIKeyKMVQUYDOBJQBKV-UHFFFAOYSA-N
XLogP14.82
TPSA98.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.25
LogP ≤ 514.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
CID 122584882
4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol
CID 59265226
2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
CID 59265249
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
4-[5-[[4,6-bis(4-anilino-N-propan-2-ylanilino)-1,3,5-triazin-2-yl]oxy]-5-methylhexan-3-yl]-2-butylphenol
CID 144849479
4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol
CID 58031325
4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol
CID 118101921
4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol
CID 118563277
bis(4-[(4-anilinoanilino)methyl]-2,6-ditert-butylphenol);2,4-ditert-butyl-6-[[N-(4-methylpentan-2-yl)-4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]phenol;bis(2,6-ditert-butyl-4-[[4-[4-(2,4,4-trimethylpentyl)anilino]anilino]methyl]phenol)
CID 160724061
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
4-butyl-2,6-ditert-butylphenol
CID 158079570
S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate
CID 118567559

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol (CID 118094946) is 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol is CC(C)CC(C)N(c1ccc(Nc2ccccc2)cc1)c1nc(OCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc(N(c2ccc(Nc3ccccc3)cc2)C(C)CC(C)C)n1.
What is the InChIKey of 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol?
The InChIKey is KMVQUYDOBJQBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H73N7O2/c1-38(2)34-40(5)62(47-29-25-45(26-30-47)57-43-21-15-13-16-22-43)52-59-53(63(41(6)35-39(3)4)48-31-27-46(28-32-48)58-44-23-17-14-18-24-44)61-54(60-52)65-33-19-20-42-36-49(55(7,8)9)51(64)50(37-42)56(10,11)12/h13-18,21-32,36-41,57-58,64H,19-20,33-35H2,1-12H3.
What are the key properties of 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol?
4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol has a molecular weight of 876.25 g/mol, XLogP of 14.82, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 118094946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).