1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine

C47H43N3 — CID 20734413

IUPAC1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
SMILESCc1cccc(N(c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c1
InChIInChI=1S/C47H43N3/c1-34-11-6-16-43(29-34)48(39-21-25-41(26-22-39)49(44-17-7-12-35(2)30-44)45-18-8-13-36(3)31-45)40-23-27-42(28-24-40)50(46-19-9-14-37(4)32-46)47-20-10-15-38(5)33-47/h6-33H,1-5H3
InChIKeyDLUYNLMMXMJASS-UHFFFAOYSA-N
MW649.88 g/mol
LogP13.64
Rot. Bonds9

About 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine

1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine (PubChem CID 20734413) has the molecular formula C47H43N3 and a molecular weight of 649.88 g/mol. Its IUPAC name is 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
PubChem CID20734413
Molecular FormulaC47H43N3
Molecular Weight649.88 g/mol
Exact Mass649.35
IUPAC Name1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
SMILESCc1cccc(N(c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c1
InChIInChI=1S/C47H43N3/c1-34-11-6-16-43(29-34)48(39-21-25-41(26-22-39)49(44-17-7-12-35(2)30-44)45-18-8-13-36(3)31-45)40-23-27-42(28-24-40)50(46-19-9-14-37(4)32-46)47-20-10-15-38(5)33-47/h6-33H,1-5H3
InChIKeyDLUYNLMMXMJASS-UHFFFAOYSA-N
XLogP13.64
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.88
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-methyl-N,N-diphenylaniline
CID 145208007
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-methyl-N-[4-[2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(3-methylphenyl)aniline
CID 59938925
N,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638
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
3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
CID 20562854
4-methyl-N,N-diphenylaniline;3-methyl-N-(3-methylphenyl)-N-(4-methylphenyl)aniline;N-methyl-N-phenylaniline;4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 160844016
N,N-bis[4-(4-chlorophenyl)phenyl]-3-methylaniline
CID 14669996
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine (CID 20734413) is 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine is Cc1cccc(N(c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c1.
What is the InChIKey of 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine?
The InChIKey is DLUYNLMMXMJASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N3/c1-34-11-6-16-43(29-34)48(39-21-25-41(26-22-39)49(44-17-7-12-35(2)30-44)45-18-8-13-36(3)31-45)40-23-27-42(28-24-40)50(46-19-9-14-37(4)32-46)47-20-10-15-38(5)33-47/h6-33H,1-5H3.
What are the key properties of 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine?
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine has a molecular weight of 649.88 g/mol, XLogP of 13.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 20734413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).