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

C46H33N5 — CID 140939934

IUPAC2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C46H33N5/c1-30-20-24-34(25-21-30)44-47-45(35-26-22-31(2)23-27-35)49-46(48-44)38-18-11-17-37(28-38)42-41(33-14-7-4-8-15-33)43-39-19-10-9-16-36(39)29-40(51(43)50-42)32-12-5-3-6-13-32/h3-29H,1-2H3
InChIKeySYNKEQWAUPRCOK-UHFFFAOYSA-N
MW655.81 g/mol
LogP11.29
Rot. Bonds6

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

2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 140939934) has the molecular formula C46H33N5 and a molecular weight of 655.81 g/mol. Its IUPAC name is 2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID140939934
Molecular FormulaC46H33N5
Molecular Weight655.81 g/mol
Exact Mass655.27
IUPAC Name2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C46H33N5/c1-30-20-24-34(25-21-30)44-47-45(35-26-22-31(2)23-27-35)49-46(48-44)38-18-11-17-37(28-38)42-41(33-14-7-4-8-15-33)43-39-19-10-9-16-36(39)29-40(51(43)50-42)32-12-5-3-6-13-32/h3-29H,1-2H3
InChIKeySYNKEQWAUPRCOK-UHFFFAOYSA-N
XLogP11.29
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939957
1,5-diphenyl-2-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928265
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-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328776
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-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 140940022
1,5-diphenyl-2-[3-[6-phenyl-2-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928190
1,5-diphenyl-2-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928022
2-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927995
2-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927779
2-[3-[2-(4-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927970
2-[3-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927787

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 140939934) is 2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is SYNKEQWAUPRCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5/c1-30-20-24-34(25-21-30)44-47-45(35-26-22-31(2)23-27-35)49-46(48-44)38-18-11-17-37(28-38)42-41(33-14-7-4-8-15-33)43-39-19-10-9-16-36(39)29-40(51(43)50-42)32-12-5-3-6-13-32/h3-29H,1-2H3.
What are the key properties of 2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 655.81 g/mol, XLogP of 11.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 140939934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).