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

C52H44N2 — CID 121322775

IUPAC3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline
SMILESCc1cc(N(c2cccc(-c3ccccc3)c2)c2ccccc2C)ccc1-c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccccc2C)cc1C
InChIInChI=1S/C52H44N2/c1-37-17-11-13-27-51(37)53(45-25-15-23-43(35-45)41-19-7-5-8-20-41)47-29-31-49(39(3)33-47)50-32-30-48(34-40(50)4)54(52-28-14-12-18-38(52)2)46-26-16-24-44(36-46)42-21-9-6-10-22-42/h5-36H,1-4H3
InChIKeyCRALYRTVEMQBAI-UHFFFAOYSA-N
MW696.94 g/mol
LogP14.86
Rot. Bonds9

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

3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline (PubChem CID 121322775) has the molecular formula C52H44N2 and a molecular weight of 696.94 g/mol. Its IUPAC name is 3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline.

Molecular Properties

Compound Name3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline
PubChem CID121322775
Molecular FormulaC52H44N2
Molecular Weight696.94 g/mol
Exact Mass696.35
IUPAC Name3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline
SMILESCc1cc(N(c2cccc(-c3ccccc3)c2)c2ccccc2C)ccc1-c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccccc2C)cc1C
InChIInChI=1S/C52H44N2/c1-37-17-11-13-27-51(37)53(45-25-15-23-43(35-45)41-19-7-5-8-20-41)47-29-31-49(39(3)33-47)50-32-30-48(34-40(50)4)54(52-28-14-12-18-38(52)2)46-26-16-24-44(36-46)42-21-9-6-10-22-42/h5-36H,1-4H3
InChIKeyCRALYRTVEMQBAI-UHFFFAOYSA-N
XLogP14.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[2-methyl-4-(3-phenyl-N-(2-phenylphenyl)anilino)phenyl]-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 121322768
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-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline
CID 20562857
N-[4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 123965706
N-(3-phenylphenyl)-N-(4-phenylphenyl)-2-[2-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]aniline
CID 139322197
N-[3-methyl-4-[2-methyl-4-(N-naphthalen-2-ylanilino)phenyl]phenyl]-5-[2-methyl-4-(N-naphthalen-2-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]naphthalen-1-amine
CID 58121806
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-4-[3-methyl-4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]-N-(3-methyl-4-phenylphenyl)-N-(2-phenylphenyl)aniline
CID 121323397
N-[3-[2-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;1-methyl-3-(2-phenylphenyl)benzene
CID 144907562
2-phenyl-N-(3-phenylphenyl)-N-[4-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118924577
N-(3-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172502893
2-phenyl-N,N-bis(3-phenylphenyl)aniline;4-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 157451830

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline?
The IUPAC name of 3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline (CID 121322775) is 3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline.
What is the SMILES notation for 3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline?
The canonical SMILES for 3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline is Cc1cc(N(c2cccc(-c3ccccc3)c2)c2ccccc2C)ccc1-c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccccc2C)cc1C.
What is the InChIKey of 3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline?
The InChIKey is CRALYRTVEMQBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2/c1-37-17-11-13-27-51(37)53(45-25-15-23-43(35-45)41-19-7-5-8-20-41)47-29-31-49(39(3)33-47)50-32-30-48(34-40(50)4)54(52-28-14-12-18-38(52)2)46-26-16-24-44(36-46)42-21-9-6-10-22-42/h5-36H,1-4H3.
What are the key properties of 3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline?
3-methyl-4-[2-methyl-4-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline has a molecular weight of 696.94 g/mol, XLogP of 14.86, 9 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-(N-(2-methylphenyl)-3-phenylanilino)phenyl]-N-(2-methylphenyl)-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 121322775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).