4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline

C41H29N3 — CID 90297341

IUPAC4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline
SMILESc1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nn3c(-c4ccccc4)cc4ccccc4c23)cc1
InChIInChI=1S/C41H29N3/c1-5-15-30(16-6-1)38-29-33-19-13-14-24-37(33)41-39(31-17-7-2-8-18-31)40(42-44(38)41)32-25-27-36(28-26-32)43(34-20-9-3-10-21-34)35-22-11-4-12-23-35/h1-29H
InChIKeyYQZVLBWGOYMURC-UHFFFAOYSA-N
MW563.70 g/mol
LogP10.96
Rot. Bonds6

About 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline

4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline (PubChem CID 90297341) has the molecular formula C41H29N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline
PubChem CID90297341
Molecular FormulaC41H29N3
Molecular Weight563.70 g/mol
Exact Mass563.24
IUPAC Name4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline
SMILESc1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nn3c(-c4ccccc4)cc4ccccc4c23)cc1
InChIInChI=1S/C41H29N3/c1-5-15-30(16-6-1)38-29-33-19-13-14-24-37(33)41-39(31-17-7-2-8-18-31)40(42-44(38)41)32-25-27-36(28-26-32)43(34-20-9-3-10-21-34)35-22-11-4-12-23-35/h1-29H
InChIKeyYQZVLBWGOYMURC-UHFFFAOYSA-N
XLogP10.96
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,1,2,5-tetraphenyl-N-(4-phenylphenyl)pyrazolo[5,1-a]isoquinolin-9-amine
CID 167353023
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939957
2-(4-bromophenyl)-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 90297803
N-[4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90297804
N,1,2,5-tetraphenyl-N-(4-phenylphenyl)pyrazolo[5,1-a]isoquinolin-7-amine
CID 167353084
N-[3-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90297637
5-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928213
1-[4-(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927859
N-[4-(5-cyclopropyl-1-phenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 90297166
2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939934
10-[4-[4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 164927998
8-(2,6-diphenyl-4-pyridinyl)-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328640

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline (CID 90297341) is 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline is c1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nn3c(-c4ccccc4)cc4ccccc4c23)cc1.
What is the InChIKey of 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline?
The InChIKey is YQZVLBWGOYMURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3/c1-5-15-30(16-6-1)38-29-33-19-13-14-24-37(33)41-39(31-17-7-2-8-18-31)40(42-44(38)41)32-25-27-36(28-26-32)43(34-20-9-3-10-21-34)35-22-11-4-12-23-35/h1-29H.
What are the key properties of 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline?
4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline has a molecular weight of 563.70 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline is sourced from PubChem (CID 90297341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).