8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline

C45H31N5 — CID 167328879

IUPAC8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccccc2)nn2c(-c3ccccc3)cc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3c12
InChIInChI=1S/C45H31N5/c1-30-41(33-16-8-3-9-17-33)49-50-40(32-14-6-2-7-15-32)29-38-28-37(26-27-39(38)42(30)50)31-22-24-36(25-23-31)45-47-43(34-18-10-4-11-19-34)46-44(48-45)35-20-12-5-13-21-35/h2-29H,1H3
InChIKeyOUBLJWSHELATRT-UHFFFAOYSA-N
MW641.78 g/mol
LogP10.98
Rot. Bonds6

About 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328879) has the molecular formula C45H31N5 and a molecular weight of 641.78 g/mol. Its IUPAC name is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID167328879
Molecular FormulaC45H31N5
Molecular Weight641.78 g/mol
Exact Mass641.26
IUPAC Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccccc2)nn2c(-c3ccccc3)cc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3c12
InChIInChI=1S/C45H31N5/c1-30-41(33-16-8-3-9-17-33)49-50-40(32-14-6-2-7-15-32)29-38-28-37(26-27-39(38)42(30)50)31-22-24-36(25-23-31)45-47-43(34-18-10-4-11-19-34)46-44(48-45)35-20-12-5-13-21-35/h2-29H,1H3
InChIKeyOUBLJWSHELATRT-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

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
1-methyl-5-phenyl-2-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 140940022
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-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328851
8-(2,6-diphenyl-4-pyridinyl)-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328640
8-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328661
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-8-[3-[2-phenyl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 167328696
2-(3-bromophenyl)-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297222
2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939934

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 167328879) is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline is Cc1c(-c2ccccc2)nn2c(-c3ccccc3)cc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc3c12.
What is the InChIKey of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is OUBLJWSHELATRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5/c1-30-41(33-16-8-3-9-17-33)49-50-40(32-14-6-2-7-15-32)29-38-28-37(26-27-39(38)42(30)50)31-22-24-36(25-23-31)45-47-43(34-18-10-4-11-19-34)46-44(48-45)35-20-12-5-13-21-35/h2-29H,1H3.
What are the key properties of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[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 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).