ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline

C36H36N2 — CID 143269249

IUPACethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline
SMILESCC.CCc1cccc(C#N)c1.Cc1ccc(N(c2ccccc2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C25H21N.C9H9N.C2H6/c1-20-15-17-24(18-16-20)26(23-12-6-3-7-13-23)25-14-8-11-22(19-25)21-9-4-2-5-10-21;1-2-8-4-3-5-9(6-8)7-10;1-2/h2-19H,1H3;3-6H,2H2,1H3;1-2H3
InChIKeyFWTUDYPDAIUKPX-UHFFFAOYSA-N
MW496.70 g/mol
LogP10.28
Rot. Bonds5

About ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline

ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline (PubChem CID 143269249) has the molecular formula C36H36N2 and a molecular weight of 496.70 g/mol. Its IUPAC name is ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline.

Molecular Properties

Compound Nameethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline
PubChem CID143269249
Molecular FormulaC36H36N2
Molecular Weight496.70 g/mol
Exact Mass496.29
IUPAC Nameethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline
SMILESCC.CCc1cccc(C#N)c1.Cc1ccc(N(c2ccccc2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C25H21N.C9H9N.C2H6/c1-20-15-17-24(18-16-20)26(23-12-6-3-7-13-23)25-14-8-11-22(19-25)21-9-4-2-5-10-21;1-2-8-4-3-5-9(6-8)7-10;1-2/h2-19H,1H3;3-6H,2H2,1H3;1-2H3
InChIKeyFWTUDYPDAIUKPX-UHFFFAOYSA-N
XLogP10.28
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 158146375
3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 59431954
1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 154529575
3-ethyl-N-(3-ethylphenyl)-N-(4-methylphenyl)aniline
CID 139519281
N,N-diphenyl-3-[3-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;ethane
CID 159114076
3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile
CID 158019618
N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline?
The IUPAC name of ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline (CID 143269249) is ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline.
What is the SMILES notation for ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline?
The canonical SMILES for ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline is CC.CCc1cccc(C#N)c1.Cc1ccc(N(c2ccccc2)c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline?
The InChIKey is FWTUDYPDAIUKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N.C9H9N.C2H6/c1-20-15-17-24(18-16-20)26(23-12-6-3-7-13-23)25-14-8-11-22(19-25)21-9-4-2-5-10-21;1-2-8-4-3-5-9(6-8)7-10;1-2/h2-19H,1H3;3-6H,2H2,1H3;1-2H3.
What are the key properties of ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline?
ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline has a molecular weight of 496.70 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline is sourced from PubChem (CID 143269249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).