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

C45H31N5 — CID 140939980

IUPAC2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12
InChIInChI=1S/C45H31N5/c1-30-41(49-50-40(32-14-5-2-6-15-32)29-37-20-11-12-23-39(37)42(30)50)33-26-24-31(25-27-33)36-21-13-22-38(28-36)45-47-43(34-16-7-3-8-17-34)46-44(48-45)35-18-9-4-10-19-35/h2-29H,1H3
InChIKeyJTQDLDOHBJFNJW-UHFFFAOYSA-N
MW641.78 g/mol
LogP10.98
Rot. Bonds6

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

2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline (PubChem CID 140939980) has the molecular formula C45H31N5 and a molecular weight of 641.78 g/mol. Its IUPAC name is 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
PubChem CID140939980
Molecular FormulaC45H31N5
Molecular Weight641.78 g/mol
Exact Mass641.26
IUPAC Name2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12
InChIInChI=1S/C45H31N5/c1-30-41(49-50-40(32-14-5-2-6-15-32)29-37-20-11-12-23-39(37)42(30)50)33-26-24-31(25-27-33)36-21-13-22-38(28-36)45-47-43(34-16-7-3-8-17-34)46-44(48-45)35-18-9-4-10-19-35/h2-29H,1H3
InChIKeyJTQDLDOHBJFNJW-UHFFFAOYSA-N
XLogP10.98
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328879
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328809
1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 140940022
2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939934
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)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328776
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
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
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328744
9-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328576
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline (CID 140939980) is 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline is Cc1c(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)nn2c(-c3ccccc3)cc3ccccc3c12.
What is the InChIKey of 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is JTQDLDOHBJFNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5/c1-30-41(49-50-40(32-14-5-2-6-15-32)29-37-20-11-12-23-39(37)42(30)50)33-26-24-31(25-27-33)36-21-13-22-38(28-36)45-47-43(34-16-7-3-8-17-34)46-44(48-45)35-18-9-4-10-19-35/h2-29H,1H3.
What are the key properties of 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline?
2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 641.78 g/mol, XLogP of 10.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 140939980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).