N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C52H40N4 — CID 59501284

IUPACN-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-n4nc(-c5ccccc5)nc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C52H40N4/c1-37-21-29-43(30-22-37)55(44-31-23-38(2)24-32-44)45-33-25-39(26-34-45)47-17-9-11-19-49(47)50-20-12-10-18-48(50)40-27-35-46(36-28-40)56-52(42-15-7-4-8-16-42)53-51(54-56)41-13-5-3-6-14-41/h3-36H,1-2H3
InChIKeyBKPPVXKCRUHCHK-UHFFFAOYSA-N
MW720.92 g/mol
LogP13.69
Rot. Bonds9

About N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 59501284) has the molecular formula C52H40N4 and a molecular weight of 720.92 g/mol. Its IUPAC name is N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID59501284
Molecular FormulaC52H40N4
Molecular Weight720.92 g/mol
Exact Mass720.33
IUPAC NameN-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-n4nc(-c5ccccc5)nc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C52H40N4/c1-37-21-29-43(30-22-37)55(44-31-23-38(2)24-32-44)45-33-25-39(26-34-45)47-17-9-11-19-49(47)50-20-12-10-18-48(50)40-27-35-46(36-28-40)56-52(42-15-7-4-8-16-42)53-51(54-56)41-13-5-3-6-14-41/h3-36H,1-2H3
InChIKeyBKPPVXKCRUHCHK-UHFFFAOYSA-N
XLogP13.69
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline
CID 59500022
N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-N,4-diphenylaniline
CID 59499881
N,N-diphenyl-4-[3-phenyl-5-(3-phenylphenyl)-1,2,4-triazol-1-yl]aniline
CID 59499896
3-[2-[2-[4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 59501332
9-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501295
N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline
CID 59501229
N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-N,4-diphenylaniline;N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-4-naphthalen-1-yl-N-phenylaniline;N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-4-naphthalen-2-yl-N-phenylaniline;N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-N-phenyl-4-(2,4,6-trimethylphenyl)aniline
CID 161386280
3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 59501297
3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]-6-naphthalen-1-yl-9-phenylcarbazole
CID 59501290
1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole
CID 89201714
N,N-diphenyl-4-[2-[2-[4-[3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]phenyl]phenyl]phenyl]aniline
CID 59501321
N,N-diphenyl-4-[2-[2-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]phenyl]phenyl]aniline
CID 59501541

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 59501284) is N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-n4nc(-c5ccccc5)nc4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is BKPPVXKCRUHCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4/c1-37-21-29-43(30-22-37)55(44-31-23-38(2)24-32-44)45-33-25-39(26-34-45)47-17-9-11-19-49(47)50-20-12-10-18-48(50)40-27-35-46(36-28-40)56-52(42-15-7-4-8-16-42)53-51(54-56)41-13-5-3-6-14-41/h3-36H,1-2H3.
What are the key properties of N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 720.92 g/mol, XLogP of 13.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 59501284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).