5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline

C50H33N5 — CID 140939957

IUPAC5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cc6ccccc6c6c(-c7ccccc7)c(-c7ccccc7)nn56)cc4)cc3)n2)cc1
InChIInChI=1S/C50H33N5/c1-5-15-37(16-6-1)45-46(38-17-7-2-8-18-38)54-55-44(33-42-23-13-14-24-43(42)47(45)55)36-29-25-34(26-30-36)35-27-31-41(32-28-35)50-52-48(39-19-9-3-10-20-39)51-49(53-50)40-21-11-4-12-22-40/h1-33H
InChIKeyLHAWFGSOXBVUQE-UHFFFAOYSA-N
MW703.85 g/mol
LogP12.34
Rot. Bonds7

About 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline

5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 140939957) has the molecular formula C50H33N5 and a molecular weight of 703.85 g/mol. Its IUPAC name is 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID140939957
Molecular FormulaC50H33N5
Molecular Weight703.85 g/mol
Exact Mass703.27
IUPAC Name5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cc6ccccc6c6c(-c7ccccc7)c(-c7ccccc7)nn56)cc4)cc3)n2)cc1
InChIInChI=1S/C50H33N5/c1-5-15-37(16-6-1)45-46(38-17-7-2-8-18-38)54-55-44(33-42-23-13-14-24-43(42)47(45)55)36-29-25-34(26-30-36)35-27-31-41(32-28-35)50-52-48(39-19-9-3-10-20-39)51-49(53-50)40-21-11-4-12-22-40/h1-33H
InChIKeyLHAWFGSOXBVUQE-UHFFFAOYSA-N
XLogP12.34
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939934
9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328776
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
2-(4-bromophenyl)-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 90297803
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328582
1,2,5-triphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrazolo[5,1-a]isoquinoline
CID 167328856
4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline
CID 90297341
1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 140940022
2-[4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927797
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
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328744

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline (CID 140939957) is 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cc6ccccc6c6c(-c7ccccc7)c(-c7ccccc7)nn56)cc4)cc3)n2)cc1.
What is the InChIKey of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is LHAWFGSOXBVUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5/c1-5-15-37(16-6-1)45-46(38-17-7-2-8-18-38)54-55-44(33-42-23-13-14-24-43(42)47(45)55)36-29-25-34(26-30-36)35-27-31-41(32-28-35)50-52-48(39-19-9-3-10-20-39)51-49(53-50)40-21-11-4-12-22-40/h1-33H.
What are the key properties of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 703.85 g/mol, XLogP of 12.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 140939957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).