3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol

C34H31ClN2O — CID 176828407

IUPAC3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2cccc(O)c2)cc(N(c2ccccc2)c2cccc(Cl)c2)c1
InChIInChI=1S/C34H31ClN2O/c1-34(2,3)25-20-31(36(27-13-6-4-7-14-27)29-17-10-12-26(35)22-29)23-32(21-25)37(28-15-8-5-9-16-28)30-18-11-19-33(38)24-30/h4-24,38H,1-3H3
InChIKeyFJWQNGHIJGTTOQ-UHFFFAOYSA-N
MW519.09 g/mol
LogP10.28
Rot. Bonds6

About 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol

3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol (PubChem CID 176828407) has the molecular formula C34H31ClN2O and a molecular weight of 519.09 g/mol. Its IUPAC name is 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol.

Molecular Properties

Compound Name3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol
PubChem CID176828407
Molecular FormulaC34H31ClN2O
Molecular Weight519.09 g/mol
Exact Mass518.21
IUPAC Name3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2cccc(O)c2)cc(N(c2ccccc2)c2cccc(Cl)c2)c1
InChIInChI=1S/C34H31ClN2O/c1-34(2,3)25-20-31(36(27-13-6-4-7-14-27)29-17-10-12-26(35)22-29)23-32(21-25)37(28-15-8-5-9-16-28)30-18-11-19-33(38)24-30/h4-24,38H,1-3H3
InChIKeyFJWQNGHIJGTTOQ-UHFFFAOYSA-N
XLogP10.28
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol
CID 176828394
3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol
CID 176828409
5-tert-butyl-3-N-[3-[3-tert-butyl-N-triphenylen-2-yl-5-(N-triphenylen-2-ylanilino)anilino]phenyl]-1-N-phenyl-1-N,3-N-di(triphenylen-2-yl)benzene-1,3-diamine
CID 168843333
ethane;3-(N-(4-methylphenyl)anilino)phenol
CID 144899078
3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
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
3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol
CID 171750673
N,N-diphenyl-3-[2-[3-(N-phenylanilino)phenyl]propan-2-yl]aniline
CID 122463724
3-bromo-5-tert-butyl-N,N-diphenylaniline
CID 164760129
5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 164760005
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553

Frequently Asked Questions

What is the IUPAC name of 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol?
The IUPAC name of 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol (CID 176828407) is 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol.
What is the SMILES notation for 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol?
The canonical SMILES for 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol is CC(C)(C)c1cc(N(c2ccccc2)c2cccc(O)c2)cc(N(c2ccccc2)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol?
The InChIKey is FJWQNGHIJGTTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O/c1-34(2,3)25-20-31(36(27-13-6-4-7-14-27)29-17-10-12-26(35)22-29)23-32(21-25)37(28-15-8-5-9-16-28)30-18-11-19-33(38)24-30/h4-24,38H,1-3H3.
What are the key properties of 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol?
3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol has a molecular weight of 519.09 g/mol, XLogP of 10.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol is sourced from PubChem (CID 176828407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).