N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline

C52H39N3 — CID 59501229

IUPACN-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-n4nc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C52H39N3/c1-38-25-31-44(32-26-38)54(43-19-9-4-10-20-43)45-33-27-39(28-34-45)47-21-11-13-23-49(47)50-24-14-12-22-48(50)40-29-35-46(36-30-40)55-52(42-17-7-3-8-18-42)37-51(53-55)41-15-5-2-6-16-41/h2-37H,1H3
InChIKeyGMIFHZVWOLXQRO-UHFFFAOYSA-N
MW705.91 g/mol
LogP13.99
Rot. Bonds9

About N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline

N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline (PubChem CID 59501229) has the molecular formula C52H39N3 and a molecular weight of 705.91 g/mol. Its IUPAC name is N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline
PubChem CID59501229
Molecular FormulaC52H39N3
Molecular Weight705.91 g/mol
Exact Mass705.31
IUPAC NameN-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-n4nc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C52H39N3/c1-38-25-31-44(32-26-38)54(43-19-9-4-10-20-43)45-33-27-39(28-34-45)47-21-11-13-23-49(47)50-24-14-12-22-48(50)40-29-35-46(36-30-40)55-52(42-17-7-3-8-18-42)37-51(53-55)41-15-5-2-6-16-41/h2-37H,1H3
InChIKeyGMIFHZVWOLXQRO-UHFFFAOYSA-N
XLogP13.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diphenyl-4-[2-[2-[4-[3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]phenyl]phenyl]phenyl]aniline
CID 59501321
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-4-methyl-N-phenylaniline
CID 59499972
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N,4-diphenylaniline
CID 59500037
2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N,N-diphenylaniline
CID 59500016
4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline
CID 59499889
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-4-naphthalen-2-yl-N-phenylaniline
CID 59499901
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
9-[4-[2-[2-[4-[3,5-bis(4-phenylphenyl)pyrazol-1-yl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501257
9-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]phenyl]carbazole
CID 59499994
1,3,5-triphenylpyrazole
CID 626614
3,6-ditert-butyl-9-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501357
3-(4-tert-butylphenyl)-5-(4-methylphenyl)-1-phenylpyrazole
CID 102338518

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline?
The IUPAC name of N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline (CID 59501229) is N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline.
What is the SMILES notation for N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline?
The canonical SMILES for N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline is Cc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3-c3ccccc3-c3ccc(-n4nc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline?
The InChIKey is GMIFHZVWOLXQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3/c1-38-25-31-44(32-26-38)54(43-19-9-4-10-20-43)45-33-27-39(28-34-45)47-21-11-13-23-49(47)50-24-14-12-22-48(50)40-29-35-46(36-30-40)55-52(42-17-7-3-8-18-42)37-51(53-55)41-15-5-2-6-16-41/h2-37H,1H3.
What are the key properties of N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline?
N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline has a molecular weight of 705.91 g/mol, XLogP of 13.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline is sourced from PubChem (CID 59501229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).