2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol

C31H36N2O — CID 135979345

IUPAC2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol
SMILESCc1cccc(C)c1Nc1cccc2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc12
InChIInChI=1S/C31H36N2O/c1-19-11-9-12-20(2)27(19)33-26-14-10-13-21-15-16-25(32-28(21)26)23-17-22(30(3,4)5)18-24(29(23)34)31(6,7)8/h9-18,33-34H,1-8H3
InChIKeyPVWRGDSYTAYROS-UHFFFAOYSA-N
MW452.64 g/mol
LogP8.56
Rot. Bonds3

About 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol

2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol (PubChem CID 135979345) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol
PubChem CID135979345
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol
SMILESCc1cccc(C)c1Nc1cccc2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc12
InChIInChI=1S/C31H36N2O/c1-19-11-9-12-20(2)27(19)33-26-14-10-13-21-15-16-25(32-28(21)26)23-17-22(30(3,4)5)18-24(29(23)34)31(6,7)8/h9-18,33-34H,1-8H3
InChIKeyPVWRGDSYTAYROS-UHFFFAOYSA-N
XLogP8.56
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol (CID 135979345) is 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol is Cc1cccc(C)c1Nc1cccc2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc12.
What is the InChIKey of 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol?
The InChIKey is PVWRGDSYTAYROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c1-19-11-9-12-20(2)27(19)33-26-14-10-13-21-15-16-25(32-28(21)26)23-17-22(30(3,4)5)18-24(29(23)34)31(6,7)8/h9-18,33-34H,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol?
2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol has a molecular weight of 452.64 g/mol, XLogP of 8.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[8-(2,6-dimethylanilino)quinolin-2-yl]phenol is sourced from PubChem (CID 135979345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).