2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine

C40H27N5 — CID 145133537

IUPAC2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3nn4c(-c5ccccc5)cc(-c5ccccc5)nc4c3-c3ccccc3)n2)cc1
InChIInChI=1S/C40H27N5/c1-6-16-28(17-7-1)33-26-34(29-18-8-2-9-19-29)42-39(41-33)38-37(32-24-14-5-15-25-32)40-43-35(30-20-10-3-11-21-30)27-36(45(40)44-38)31-22-12-4-13-23-31/h1-27H
InChIKeyLPGHFHAGZOADEO-UHFFFAOYSA-N
MW577.69 g/mol
LogP9.52
Rot. Bonds6

About 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine

2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine (PubChem CID 145133537) has the molecular formula C40H27N5 and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine
PubChem CID145133537
Molecular FormulaC40H27N5
Molecular Weight577.69 g/mol
Exact Mass577.23
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3nn4c(-c5ccccc5)cc(-c5ccccc5)nc4c3-c3ccccc3)n2)cc1
InChIInChI=1S/C40H27N5/c1-6-16-28(17-7-1)33-26-34(29-18-8-2-9-19-29)42-39(41-33)38-37(32-24-14-5-15-25-32)40-43-35(30-20-10-3-11-21-30)27-36(45(40)44-38)31-22-12-4-13-23-31/h1-27H
InChIKeyLPGHFHAGZOADEO-UHFFFAOYSA-N
XLogP9.52
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 3802120
2-methyl-3,5-diphenyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 17172566
3-(3-methoxyphenyl)-2-(4-methoxyphenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 11488572
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328582
1,2,5-triphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrazolo[5,1-a]isoquinoline
CID 167328856
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328851
3-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 170092111
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729
10-[2-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]-6-phenylpyrimidin-4-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 164927837
8-(2,6-diphenyl-4-pyridinyl)-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328640
2-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 625431
3-benzyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 15285460

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine (CID 145133537) is 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3nn4c(-c5ccccc5)cc(-c5ccccc5)nc4c3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is LPGHFHAGZOADEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N5/c1-6-16-28(17-7-1)33-26-34(29-18-8-2-9-19-29)42-39(41-33)38-37(32-24-14-5-15-25-32)40-43-35(30-20-10-3-11-21-30)27-36(45(40)44-38)31-22-12-4-13-23-31/h1-27H.
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine?
2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 577.69 g/mol, XLogP of 9.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrimidin-2-yl)-3,5,7-triphenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 145133537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).