N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C53H37N3 — CID 167353080

IUPACN-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5cc(-c6ccccc6)n6nc(-c7ccccc7)cc6c5c4)cc3)cc2)cc1
InChIInChI=1S/C53H37N3/c1-5-13-38(14-6-1)40-23-29-47(30-24-40)55(48-31-25-41(26-32-48)39-15-7-2-8-16-39)49-33-27-42(28-34-49)45-21-22-46-36-52(44-19-11-4-12-20-44)56-53(50(46)35-45)37-51(54-56)43-17-9-3-10-18-43/h1-37H
InChIKeyPUZQTLFYJWDXQN-UHFFFAOYSA-N
MW715.90 g/mol
LogP14.29
Rot. Bonds8

About N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 167353080) has the molecular formula C53H37N3 and a molecular weight of 715.90 g/mol. Its IUPAC name is N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID167353080
Molecular FormulaC53H37N3
Molecular Weight715.90 g/mol
Exact Mass715.30
IUPAC NameN-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5cc(-c6ccccc6)n6nc(-c7ccccc7)cc6c5c4)cc3)cc2)cc1
InChIInChI=1S/C53H37N3/c1-5-13-38(14-6-1)40-23-29-47(30-24-40)55(48-31-25-41(26-32-48)39-15-7-2-8-16-39)49-33-27-42(28-34-49)45-21-22-46-36-52(44-19-11-4-12-20-44)56-53(50(46)35-45)37-51(54-56)43-17-9-3-10-18-43/h1-37H
InChIKeyPUZQTLFYJWDXQN-UHFFFAOYSA-N
XLogP14.29
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328615
2-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenylpyrazolo[5,1-a]isoquinoline
CID 164927923
N,1,2,5-tetraphenyl-N-(4-phenylphenyl)pyrazolo[5,1-a]isoquinolin-9-amine
CID 167353023
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-4-naphthalen-2-yl-N-phenylaniline
CID 59499901
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N,4-diphenylaniline
CID 59500037
4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline
CID 90297341
N-[4-(6-carbazol-9-ylnaphthalen-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 142727938
N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121312844
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328543
N-phenyl-N-[4-[4-(10-phenylbenzo[c]carbazol-7-yl)phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 90296031
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 167353080) is N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5cc(-c6ccccc6)n6nc(-c7ccccc7)cc6c5c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is PUZQTLFYJWDXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N3/c1-5-13-38(14-6-1)40-23-29-47(30-24-40)55(48-31-25-41(26-32-48)39-15-7-2-8-16-39)49-33-27-42(28-34-49)45-21-22-46-36-52(44-19-11-4-12-20-44)56-53(50(46)35-45)37-51(54-56)43-17-9-3-10-18-43/h1-37H.
What are the key properties of N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 715.90 g/mol, XLogP of 14.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 167353080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).