N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline

C46H48N2 — CID 67816568

IUPACN,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc(-c3ccc(N(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc3C)c(C)c2)c1
InChIInChI=1S/C46H48N2/c1-29-15-30(2)20-41(19-29)47(42-21-31(3)16-32(4)22-42)39-11-13-45(37(9)27-39)46-14-12-40(28-38(46)10)48(43-23-33(5)17-34(6)24-43)44-25-35(7)18-36(8)26-44/h11-28H,1-10H3
InChIKeyJLKFXOYPFMRMRJ-UHFFFAOYSA-N
MW628.90 g/mol
LogP13.38
Rot. Bonds7

About N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline

N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline (PubChem CID 67816568) has the molecular formula C46H48N2 and a molecular weight of 628.90 g/mol. Its IUPAC name is N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline.

Molecular Properties

Compound NameN,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline
PubChem CID67816568
Molecular FormulaC46H48N2
Molecular Weight628.90 g/mol
Exact Mass628.38
IUPAC NameN,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline
SMILESCc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc(-c3ccc(N(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc3C)c(C)c2)c1
InChIInChI=1S/C46H48N2/c1-29-15-30(2)20-41(19-29)47(42-21-31(3)16-32(4)22-42)39-11-13-45(37(9)27-39)46-14-12-40(28-38(46)10)48(43-23-33(5)17-34(6)24-43)44-25-35(7)18-36(8)26-44/h11-28H,1-10H3
InChIKeyJLKFXOYPFMRMRJ-UHFFFAOYSA-N
XLogP13.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
CID 20562854
N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine
CID 118516681
4-N-(4-aminophenyl)-4-N-(3,5-dimethylphenyl)benzene-1,4-diamine
CID 132519467
5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59182459
5-N,5-N,16-N,16-N-tetrakis(3,5-dimethylphenyl)-8,13-dimethyl-8,13-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181715
3,5-dimethyl-N,N-diphenylaniline
CID 10516410
3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline
CID 20562857
3-methyl-N,N-bis[3-methyl-4-(2-methylphenyl)phenyl]-4-(2-methylphenyl)aniline;4-methyl-N,N-bis[4-methyl-3-(2-methylphenyl)phenyl]-3-(2-methylphenyl)aniline;3-methyl-N-[4-[4-[3-methyl-N-[3-methyl-4-(2-methylphenyl)phenyl]-4-(2-methylphenyl)anilino]phenyl]phenyl]-N-[3-methyl-4-(2-methylphenyl)phenyl]-4-(2-methylphenyl)aniline
CID 158046153
4-N,4-N-bis(3,5-dimethylphenyl)-1-N-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 22964147
N,N-bis(3,5-dimethylphenyl)-7-[(E)-2-[4-[(E)-2-[7-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-amine
CID 59246175
4-[4-cyano-2-[2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-5-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-3-methylbenzonitrile
CID 145347983
3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)aniline
CID 131993947

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline?
The IUPAC name of N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline (CID 67816568) is N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline.
What is the SMILES notation for N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline?
The canonical SMILES for N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline is Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2ccc(-c3ccc(N(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc3C)c(C)c2)c1.
What is the InChIKey of N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline?
The InChIKey is JLKFXOYPFMRMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2/c1-29-15-30(2)20-41(19-29)47(42-21-31(3)16-32(4)22-42)39-11-13-45(37(9)27-39)46-14-12-40(28-38(46)10)48(43-23-33(5)17-34(6)24-43)44-25-35(7)18-36(8)26-44/h11-28H,1-10H3.
What are the key properties of N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline?
N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline has a molecular weight of 628.90 g/mol, XLogP of 13.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline is sourced from PubChem (CID 67816568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).