4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline

C55H43N3O — CID 90228188

IUPAC4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
SMILESCOc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C55H43N3O/c1-59-55-40-38-54(39-41-55)58(52-34-26-44(27-35-52)42-22-30-50(31-23-42)56(46-14-6-2-7-15-46)47-16-8-3-9-17-47)53-36-28-45(29-37-53)43-24-32-51(33-25-43)57(48-18-10-4-11-19-48)49-20-12-5-13-21-49/h2-41H,1H3
InChIKeyVNGMFQQFRTTZHG-UHFFFAOYSA-N
MW761.97 g/mol
LogP15.44
Rot. Bonds12

About 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline

4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline (PubChem CID 90228188) has the molecular formula C55H43N3O and a molecular weight of 761.97 g/mol. Its IUPAC name is 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
PubChem CID90228188
Molecular FormulaC55H43N3O
Molecular Weight761.97 g/mol
Exact Mass761.34
IUPAC Name4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
SMILESCOc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C55H43N3O/c1-59-55-40-38-54(39-41-55)58(52-34-26-44(27-35-52)42-22-30-50(31-23-42)56(46-14-6-2-7-15-46)47-16-8-3-9-17-47)53-36-28-45(29-37-53)43-24-32-51(33-25-43)57(48-18-10-4-11-19-48)49-20-12-5-13-21-49/h2-41H,1H3
InChIKeyVNGMFQQFRTTZHG-UHFFFAOYSA-N
XLogP15.44
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.97
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(N-(4-methoxyphenyl)anilino)phenyl]-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 90228198
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
6-methoxy-N-[4-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 101349643
4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59103440
N-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenylaniline
CID 20734414
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
3,5-dimethoxy-N-(4-methoxyphenyl)-N-phenylaniline
CID 101074592
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;3-methoxy-N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline;N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-4-methyl-N-phenylaniline;hydrate
CID 161136163
4-(3-methoxyphenyl)-N,N-diphenylaniline
CID 175141155
4-methoxy-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]sulfanylphenyl]-N-phenylaniline
CID 18996812
N-(4-methoxyphenyl)-N-phenylnaphthalen-2-amine
CID 15905236

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline (CID 90228188) is 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline is COc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline?
The InChIKey is VNGMFQQFRTTZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43N3O/c1-59-55-40-38-54(39-41-55)58(52-34-26-44(27-35-52)42-22-30-50(31-23-42)56(46-14-6-2-7-15-46)47-16-8-3-9-17-47)53-36-28-45(29-37-53)43-24-32-51(33-25-43)57(48-18-10-4-11-19-48)49-20-12-5-13-21-49/h2-41H,1H3.
What are the key properties of 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline?
4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline has a molecular weight of 761.97 g/mol, XLogP of 15.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 90228188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).