1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine

C53H47N3 — CID 154529575

IUPAC1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESCCc1cccc(N(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C53H47N3/c1-5-42-16-12-22-53(38-42)56(52-21-11-15-41(4)37-52)49-33-29-47(30-34-49)54(45-25-23-44(24-26-45)43-17-7-6-8-18-43)46-27-31-48(32-28-46)55(50-19-9-13-39(2)35-50)51-20-10-14-40(3)36-51/h6-38H,5H2,1-4H3
InChIKeyGGOLBGJSBPSMRC-UHFFFAOYSA-N
MW725.98 g/mol
LogP15.25
Rot. Bonds11

About 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine

1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 154529575) has the molecular formula C53H47N3 and a molecular weight of 725.98 g/mol. Its IUPAC name is 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
PubChem CID154529575
Molecular FormulaC53H47N3
Molecular Weight725.98 g/mol
Exact Mass725.38
IUPAC Name1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESCCc1cccc(N(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C53H47N3/c1-5-42-16-12-22-53(38-42)56(52-21-11-15-41(4)37-52)49-33-29-47(30-34-49)54(45-25-23-44(24-26-45)43-17-7-6-8-18-43)46-27-31-48(32-28-46)55(50-19-9-13-39(2)35-50)51-20-10-14-40(3)36-51/h6-38H,5H2,1-4H3
InChIKeyGGOLBGJSBPSMRC-UHFFFAOYSA-N
XLogP15.25
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.98
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
3-ethyl-N-(3-ethylphenyl)-N-(4-methylphenyl)aniline
CID 139519281
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)-4-phenylanilino)-2-phenylphenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 20758364
3-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 91343059
1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 158590649
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine (CID 154529575) is 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine is CCc1cccc(N(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3)cc2)c2cccc(C)c2)c1.
What is the InChIKey of 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?
The InChIKey is GGOLBGJSBPSMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N3/c1-5-42-16-12-22-53(38-42)56(52-21-11-15-41(4)37-52)49-33-29-47(30-34-49)54(45-25-23-44(24-26-45)43-17-7-6-8-18-43)46-27-31-48(32-28-46)55(50-19-9-13-39(2)35-50)51-20-10-14-40(3)36-51/h6-38H,5H2,1-4H3.
What are the key properties of 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?
1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 725.98 g/mol, XLogP of 15.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 154529575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).