1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline

C46H32N4 — CID 140940022

IUPAC1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccc(-c3c(-c4ccccc4)nc(-c4ccccc4)nc3-c3ccccc3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12
InChIInChI=1S/C46H32N4/c1-31-42(49-50-40(32-16-6-2-7-17-32)30-38-24-14-15-25-39(38)45(31)50)36-28-26-33(27-29-36)41-43(34-18-8-3-9-19-34)47-46(37-22-12-5-13-23-37)48-44(41)35-20-10-4-11-21-35/h2-30H,1H3
InChIKeyCSBFBOQWILLYTP-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.59
Rot. Bonds6

About 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline

1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 140940022) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline
PubChem CID140940022
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccc(-c3c(-c4ccccc4)nc(-c4ccccc4)nc3-c3ccccc3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12
InChIInChI=1S/C46H32N4/c1-31-42(49-50-40(32-16-6-2-7-17-32)30-38-24-14-15-25-39(38)45(31)50)36-28-26-33(27-29-36)41-43(34-18-8-3-9-19-34)47-46(37-22-12-5-13-23-37)48-44(41)35-20-10-4-11-21-35/h2-30H,1H3
InChIKeyCSBFBOQWILLYTP-UHFFFAOYSA-N
XLogP11.59
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 140939980
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328809
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939957
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328879
2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939934
2-(3-bromophenyl)-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297222
1-methyl-2-naphthalen-1-yl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297270
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-bromophenyl)-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 90297803
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
4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline
CID 90297341
2-(1H-inden-2-yl)-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297279

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline (CID 140940022) is 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline is Cc1c(-c2ccc(-c3c(-c4ccccc4)nc(-c4ccccc4)nc3-c3ccccc3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12.
What is the InChIKey of 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline?
The InChIKey is CSBFBOQWILLYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-31-42(49-50-40(32-16-6-2-7-17-32)30-38-24-14-15-25-39(38)45(31)50)36-28-26-33(27-29-36)41-43(34-18-8-3-9-19-34)47-46(37-22-12-5-13-23-37)48-44(41)35-20-10-4-11-21-35/h2-30H,1H3.
What are the key properties of 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline?
1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline has a molecular weight of 640.79 g/mol, XLogP of 11.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 140940022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).