2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol

C39H52N2O2 — CID 90704806

IUPAC2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol
SMILESCC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2cccc3cccnc23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C39H52N2O2/c1-36(2,3)28-19-26(34(42)30(21-28)38(7,8)9)23-41(32-17-13-15-25-16-14-18-40-33(25)32)24-27-20-29(37(4,5)6)22-31(35(27)43)39(10,11)12/h13-22,42-43H,23-24H2,1-12H3
InChIKeyKDIKCUJUHBQFEX-UHFFFAOYSA-N
MW580.86 g/mol
LogP10.04
Rot. Bonds5

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol (PubChem CID 90704806) has the molecular formula C39H52N2O2 and a molecular weight of 580.86 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol
PubChem CID90704806
Molecular FormulaC39H52N2O2
Molecular Weight580.86 g/mol
Exact Mass580.40
IUPAC Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol
SMILESCC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2cccc3cccnc23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C39H52N2O2/c1-36(2,3)28-19-26(34(42)30(21-28)38(7,8)9)23-41(32-17-13-15-25-16-14-18-40-33(25)32)24-27-20-29(37(4,5)6)22-31(35(27)43)39(10,11)12/h13-22,42-43H,23-24H2,1-12H3
InChIKeyKDIKCUJUHBQFEX-UHFFFAOYSA-N
XLogP10.04
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol 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

CU-CPT9b
CID 135567366
9-(4-Hydroxyphenyl)-2,7-Phenanthroline
CID 447874
2-[(Quinolin-8-ylamino)methyl]phenol
CID 890662
Phenol, p-[2-(4-quinolyl)vinyl]-
CID 741423
4-Methyl-2-[(quinolin-8-ylamino)methyl]phenol
CID 929817
4-Methyl-2-[(quinolin-3-ylamino)methyl]phenol
CID 951116
Dibenzo[f,h]quinolin-7-ol
CID 219962
3-[(7R,8R,9aR)-7,8-dimethyl-2-(quinolin-4-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094382
2-(Azepan-1-ylmethyl)-4-(2-methylquinolin-4-yl)phenol
CID 135971344
4-Quinolin-3-ylphenol
CID 11746183
1-(Quinolin-3-ylaminomethyl)-naphthalen-2-ol
CID 951184
4-[(E)-2-(2-hydroxyphenyl)vinyl]-1-methylquinolinium
CID 16194418

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol (CID 90704806) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol is CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2cccc3cccnc23)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol?
The InChIKey is KDIKCUJUHBQFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N2O2/c1-36(2,3)28-19-26(34(42)30(21-28)38(7,8)9)23-41(32-17-13-15-25-16-14-18-40-33(25)32)24-27-20-29(37(4,5)6)22-31(35(27)43)39(10,11)12/h13-22,42-43H,23-24H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol?
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol has a molecular weight of 580.86 g/mol, XLogP of 10.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol is sourced from PubChem (CID 90704806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).