3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline

C42H40N2 — CID 20562857

IUPAC3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccccc4C)cc3C)c(C)c2)c2ccccc2C)cc1
InChIInChI=1S/C42H40N2/c1-29-15-19-35(20-16-29)43(41-13-9-7-11-31(41)3)37-23-25-39(33(5)27-37)40-26-24-38(28-34(40)6)44(36-21-17-30(2)18-22-36)42-14-10-8-12-32(42)4/h7-28H,1-6H3
InChIKeyIUPQQJOFWLXBGC-UHFFFAOYSA-N
MW572.80 g/mol
LogP12.14
Rot. Bonds7

About 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline

3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline (PubChem CID 20562857) has the molecular formula C42H40N2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline
PubChem CID20562857
Molecular FormulaC42H40N2
Molecular Weight572.80 g/mol
Exact Mass572.32
IUPAC Name3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccccc4C)cc3C)c(C)c2)c2ccccc2C)cc1
InChIInChI=1S/C42H40N2/c1-29-15-19-35(20-16-29)43(41-13-9-7-11-31(41)3)37-23-25-39(33(5)27-37)40-26-24-38(28-34(40)6)44(36-21-17-30(2)18-22-36)42-14-10-8-12-32(42)4/h7-28H,1-6H3
InChIKeyIUPQQJOFWLXBGC-UHFFFAOYSA-N
XLogP12.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-4-naphthalen-2-ylanilino)phenyl]-N-(2-methylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 121322814
3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline
CID 121322775
N-[3-methyl-4-[2-methyl-4-[4-[2-(4-methylphenyl)propan-2-yl]-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]naphthalen-1-amine
CID 123246772
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
6-N,17-N-bis(2-methylphenyl)-6-N,17-N-bis(4-methylphenyl)-3,10,13,20-tetraphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,17-diamine
CID 166032569
N-[4-[3,5-bis[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline;N-[4-[3,5-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]phenyl]-3-methyl-N-(3-methylphenyl)aniline;N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 158435448
6-N,16-N-bis(2-methylphenyl)-6-N,16-N-bis(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031866
2-methyl-N-[4-[2-[2-[2-[4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 59366113
N-[4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 123965706
17-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032698
3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine
CID 139762641
4,6,6,12,12-pentamethyl-2-N,8-N-bis(2-methylphenyl)-2-N-(4-methylphenyl)-8-N-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluorene-2,8-diamine
CID 58232260

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline?
The IUPAC name of 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline (CID 20562857) is 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline.
What is the SMILES notation for 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline?
The canonical SMILES for 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccccc4C)cc3C)c(C)c2)c2ccccc2C)cc1.
What is the InChIKey of 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline?
The InChIKey is IUPQQJOFWLXBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2/c1-29-15-19-35(20-16-29)43(41-13-9-7-11-31(41)3)37-23-25-39(33(5)27-37)40-26-24-38(28-34(40)6)44(36-21-17-30(2)18-22-36)42-14-10-8-12-32(42)4/h7-28H,1-6H3.
What are the key properties of 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline?
3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline has a molecular weight of 572.80 g/mol, XLogP of 12.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline is sourced from PubChem (CID 20562857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).