3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol

C58H45Cl2FN2O — CID 176828394

IUPAC3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol
SMILESCC(C)(C)c1cc(N(c2cccc(O)c2)c2c(-c3ccccc3)cc(Cl)cc2-c2ccccc2)cc(N(c2cccc(F)c2)c2c(-c3ccccc3)cc(Cl)cc2-c2ccccc2)c1
InChIInChI=1S/C58H45Cl2FN2O/c1-58(2,3)43-30-49(62(47-27-16-26-46(61)36-47)56-52(39-18-8-4-9-19-39)32-44(59)33-53(56)40-20-10-5-11-21-40)37-50(31-43)63(48-28-17-29-51(64)38-48)57-54(41-22-12-6-13-23-41)34-45(60)35-55(57)42-24-14-7-15-25-42/h4-38,64H,1-3H3
InChIKeyPBSYUTCLANJARW-UHFFFAOYSA-N
MW875.92 g/mol
LogP17.74
Rot. Bonds10

About 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol

3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol (PubChem CID 176828394) has the molecular formula C58H45Cl2FN2O and a molecular weight of 875.92 g/mol. Its IUPAC name is 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol.

Molecular Properties

Compound Name3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol
PubChem CID176828394
Molecular FormulaC58H45Cl2FN2O
Molecular Weight875.92 g/mol
Exact Mass874.29
IUPAC Name3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol
SMILESCC(C)(C)c1cc(N(c2cccc(O)c2)c2c(-c3ccccc3)cc(Cl)cc2-c2ccccc2)cc(N(c2cccc(F)c2)c2c(-c3ccccc3)cc(Cl)cc2-c2ccccc2)c1
InChIInChI=1S/C58H45Cl2FN2O/c1-58(2,3)43-30-49(62(47-27-16-26-46(61)36-47)56-52(39-18-8-4-9-19-39)32-44(59)33-53(56)40-20-10-5-11-21-40)37-50(31-43)63(48-28-17-29-51(64)38-48)57-54(41-22-12-6-13-23-41)34-45(60)35-55(57)42-24-14-7-15-25-42/h4-38,64H,1-3H3
InChIKeyPBSYUTCLANJARW-UHFFFAOYSA-N
XLogP17.74
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.92
LogP ≤ 517.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol
CID 176828407
3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol
CID 176828409
5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine
CID 176815118
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
3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 164813849
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
5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine
CID 169076568
3-(N-[3-[3-(N-(3-hydroxyphenyl)anilino)phenyl]-4-phenylphenyl]anilino)phenol
CID 66649452
5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N-(3-tert-butylphenyl)-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177082488
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol?
The IUPAC name of 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol (CID 176828394) is 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol.
What is the SMILES notation for 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol?
The canonical SMILES for 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol is CC(C)(C)c1cc(N(c2cccc(O)c2)c2c(-c3ccccc3)cc(Cl)cc2-c2ccccc2)cc(N(c2cccc(F)c2)c2c(-c3ccccc3)cc(Cl)cc2-c2ccccc2)c1.
What is the InChIKey of 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol?
The InChIKey is PBSYUTCLANJARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45Cl2FN2O/c1-58(2,3)43-30-49(62(47-27-16-26-46(61)36-47)56-52(39-18-8-4-9-19-39)32-44(59)33-53(56)40-20-10-5-11-21-40)37-50(31-43)63(48-28-17-29-51(64)38-48)57-54(41-22-12-6-13-23-41)34-45(60)35-55(57)42-24-14-7-15-25-42/h4-38,64H,1-3H3.
What are the key properties of 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol?
3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol has a molecular weight of 875.92 g/mol, XLogP of 17.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol is sourced from PubChem (CID 176828394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).