2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline

C42H27N3 — CID 90297673

IUPAC2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2c(-c3ccc(-c4c5ccccc5cc5ccccc45)cc3)nn3c(-c4ccccn4)cc4ccccc4c23)cc1
InChIInChI=1S/C42H27N3/c1-2-12-28(13-3-1)40-41(44-45-38(37-20-10-11-25-43-37)27-33-16-6-9-19-36(33)42(40)45)30-23-21-29(22-24-30)39-34-17-7-4-14-31(34)26-32-15-5-8-18-35(32)39/h1-27H
InChIKeyTUFBLRZODSFNNR-UHFFFAOYSA-N
MW573.70 g/mol
LogP10.86
Rot. Bonds4

About 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline

2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297673) has the molecular formula C42H27N3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline
PubChem CID90297673
Molecular FormulaC42H27N3
Molecular Weight573.70 g/mol
Exact Mass573.22
IUPAC Name2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2c(-c3ccc(-c4c5ccccc5cc5ccccc45)cc3)nn3c(-c4ccccn4)cc4ccccc4c23)cc1
InChIInChI=1S/C42H27N3/c1-2-12-28(13-3-1)40-41(44-45-38(37-20-10-11-25-43-37)27-33-16-6-9-19-36(33)42(40)45)30-23-21-29(22-24-30)39-34-17-7-4-14-31(34)26-32-15-5-8-18-35(32)39/h1-27H
InChIKeyTUFBLRZODSFNNR-UHFFFAOYSA-N
XLogP10.86
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-1,2-dipyridin-2-ylpyrazolo[5,1-a]isoquinoline
CID 90297358
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
4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline
CID 90297341
1-[4-(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927859
8-(2,6-diphenyl-4-pyridinyl)-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328640
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
2-(4-anthracen-9-ylphenyl)-4,6-dipyridin-2-yl-1,3,5-triazine
CID 102088203
5-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928282
10-[2-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]-6-phenylpyrimidin-4-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 164927837
1-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-3,4-diphenylbenzo[g]indazole
CID 170441067
1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928033

Frequently Asked Questions

What is the IUPAC name of 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline (CID 90297673) is 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2c(-c3ccc(-c4c5ccccc5cc5ccccc45)cc3)nn3c(-c4ccccn4)cc4ccccc4c23)cc1.
What is the InChIKey of 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline?
The InChIKey is TUFBLRZODSFNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3/c1-2-12-28(13-3-1)40-41(44-45-38(37-20-10-11-25-43-37)27-33-16-6-9-19-36(33)42(40)45)30-23-21-29(22-24-30)39-34-17-7-4-14-31(34)26-32-15-5-8-18-35(32)39/h1-27H.
What are the key properties of 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline?
2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline has a molecular weight of 573.70 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anthracen-9-ylphenyl)-1-phenyl-5-pyridin-2-ylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).