9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline

C39H27N5 — CID 167328809

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccccc2)nn2c(-c3ccccc3)cc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c12
InChIInChI=1S/C39H27N5/c1-26-35(28-16-8-3-9-17-28)43-44-34(27-14-6-2-7-15-27)25-31-22-23-32(24-33(31)36(26)44)39-41-37(29-18-10-4-11-19-29)40-38(42-39)30-20-12-5-13-21-30/h2-25H,1H3
InChIKeyNXDLTRCYPRHCFU-UHFFFAOYSA-N
MW565.68 g/mol
LogP9.32
Rot. Bonds5

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328809) has the molecular formula C39H27N5 and a molecular weight of 565.68 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID167328809
Molecular FormulaC39H27N5
Molecular Weight565.68 g/mol
Exact Mass565.23
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccccc2)nn2c(-c3ccccc3)cc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c12
InChIInChI=1S/C39H27N5/c1-26-35(28-16-8-3-9-17-28)43-44-34(27-14-6-2-7-15-27)25-31-22-23-32(24-33(31)36(26)44)39-41-37(29-18-10-4-11-19-29)40-38(42-39)30-20-12-5-13-21-30/h2-25H,1H3
InChIKeyNXDLTRCYPRHCFU-UHFFFAOYSA-N
XLogP9.32
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328879
1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 140940022
9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328776
1,2,5-triphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrazolo[5,1-a]isoquinoline
CID 167328856
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328582
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939957
9-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328576
2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939934
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328744
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328562
2-(3-bromophenyl)-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297222

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 167328809) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline is Cc1c(-c2ccccc2)nn2c(-c3ccccc3)cc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c12.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is NXDLTRCYPRHCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5/c1-26-35(28-16-8-3-9-17-28)43-44-34(27-14-6-2-7-15-27)25-31-22-23-32(24-33(31)36(26)44)39-41-37(29-18-10-4-11-19-29)40-38(42-39)30-20-12-5-13-21-30/h2-25H,1H3.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 565.68 g/mol, XLogP of 9.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).