3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol

C40H34ClNO2 — CID 176828409

IUPAC3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol
SMILESCC(C)(C)c1cc(Oc2cccc(Cl)c2)cc(N(c2cccc(O)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C40H34ClNO2/c1-40(2,3)30-23-33(27-36(24-30)44-35-20-10-17-31(41)25-35)42(32-18-11-19-34(43)26-32)39-37(28-13-6-4-7-14-28)21-12-22-38(39)29-15-8-5-9-16-29/h4-27,43H,1-3H3
InChIKeyKCDPJLPWCSNIPS-UHFFFAOYSA-N
MW596.17 g/mol
LogP11.94
Rot. Bonds7

About 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol

3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol (PubChem CID 176828409) has the molecular formula C40H34ClNO2 and a molecular weight of 596.17 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol
PubChem CID176828409
Molecular FormulaC40H34ClNO2
Molecular Weight596.17 g/mol
Exact Mass595.23
IUPAC Name3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol
SMILESCC(C)(C)c1cc(Oc2cccc(Cl)c2)cc(N(c2cccc(O)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C40H34ClNO2/c1-40(2,3)30-23-33(27-36(24-30)44-35-20-10-17-31(41)25-35)42(32-18-11-19-34(43)26-32)39-37(28-13-6-4-7-14-28)21-12-22-38(39)29-15-8-5-9-16-29/h4-27,43H,1-3H3
InChIKeyKCDPJLPWCSNIPS-UHFFFAOYSA-N
XLogP11.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.17
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]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

3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol
CID 176828407
3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol
CID 176828394
3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine
CID 171745476
3-(N-(2,6-diphenylphenyl)-4-phenylanilino)-5-(4-phenylphenoxy)phenol
CID 176858207
3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 164937869
1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine
CID 176873695
N-[3-(3-bromophenoxy)phenyl]-4-tert-butyl-N-(2,6-diphenylphenyl)pyridin-2-amine
CID 155769610
1-N-(4-tert-butyl-2,6-diphenylphenyl)-3-N-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine
CID 176621233
5-(3-bromophenoxy)-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 164937868
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline
CID 168840441
[3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone
CID 169076927

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol?
The IUPAC name of 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol (CID 176828409) is 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol.
What is the SMILES notation for 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol?
The canonical SMILES for 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol is CC(C)(C)c1cc(Oc2cccc(Cl)c2)cc(N(c2cccc(O)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1.
What is the InChIKey of 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol?
The InChIKey is KCDPJLPWCSNIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34ClNO2/c1-40(2,3)30-23-33(27-36(24-30)44-35-20-10-17-31(41)25-35)42(32-18-11-19-34(43)26-32)39-37(28-13-6-4-7-14-28)21-12-22-38(39)29-15-8-5-9-16-29/h4-27,43H,1-3H3.
What are the key properties of 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol?
3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol has a molecular weight of 596.17 g/mol, XLogP of 11.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol is sourced from PubChem (CID 176828409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).