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

C42H40N2 — CID 20562854

IUPAC3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
SMILESCc1cccc(N(c2cccc(C)c2)c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3C)c(C)c2)c1
InChIInChI=1S/C42H40N2/c1-29-11-7-15-35(23-29)43(36-16-8-12-30(2)24-36)39-19-21-41(33(5)27-39)42-22-20-40(28-34(42)6)44(37-17-9-13-31(3)25-37)38-18-10-14-32(4)26-38/h7-28H,1-6H3
InChIKeyJAFLUTXFULJSKP-UHFFFAOYSA-N
MW572.80 g/mol
LogP12.14
Rot. Bonds7

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

3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline (PubChem CID 20562854) has the molecular formula C42H40N2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline.

Molecular Properties

Compound Name3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
PubChem CID20562854
Molecular FormulaC42H40N2
Molecular Weight572.80 g/mol
Exact Mass572.32
IUPAC Name3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
SMILESCc1cccc(N(c2cccc(C)c2)c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3C)c(C)c2)c1
InChIInChI=1S/C42H40N2/c1-29-11-7-15-35(23-29)43(36-16-8-12-30(2)24-36)39-19-21-41(33(5)27-39)42-22-20-40(28-34(42)6)44(37-17-9-13-31(3)25-37)38-18-10-14-32(4)26-38/h7-28H,1-6H3
InChIKeyJAFLUTXFULJSKP-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

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
N,N-bis(3,5-dimethylphenyl)-4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3-methylaniline
CID 67816568
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
6-N-[3-methyl-4-[2-methyl-4-(3-methyl-N-[18-(3-methyl-N-(3-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-18-N-(3-methylphenyl)-6-N,18-N-bis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 146526365
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-4-[2-[2-[2-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(3-methylphenyl)aniline
CID 59920412
3-methyl-N-[4-[2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(3-methylphenyl)aniline
CID 59938925
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
N,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638
3-methyl-4-[2-[4-[2-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(3-methylphenyl)aniline
CID 59920425

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline?
The IUPAC name of 3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline (CID 20562854) is 3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline.
What is the SMILES notation for 3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline?
The canonical SMILES for 3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline is Cc1cccc(N(c2cccc(C)c2)c2ccc(-c3ccc(N(c4cccc(C)c4)c4cccc(C)c4)cc3C)c(C)c2)c1.
What is the InChIKey of 3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline?
The InChIKey is JAFLUTXFULJSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2/c1-29-11-7-15-35(23-29)43(36-16-8-12-30(2)24-36)39-19-21-41(33(5)27-39)42-22-20-40(28-34(42)6)44(37-17-9-13-31(3)25-37)38-18-10-14-32(4)26-38/h7-28H,1-6H3.
What are the key properties of 3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline?
3-methyl-4-[2-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-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-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N,N-bis(3-methylphenyl)aniline is sourced from PubChem (CID 20562854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).