9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline

C39H26N4 — CID 167328615

IUPAC9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4cc(-c5ccccc5)n5nc(-c6ccccc6)cc5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H26N4/c1-5-13-27(14-6-1)34-25-35(41-39(40-34)30-19-11-4-12-20-30)32-22-21-31-24-37(29-17-9-3-10-18-29)43-38(33(31)23-32)26-36(42-43)28-15-7-2-8-16-28/h1-26H
InChIKeyBIBGURCBJZEBOO-UHFFFAOYSA-N
MW550.67 g/mol
LogP9.61
Rot. Bonds5

About 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline

9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328615) has the molecular formula C39H26N4 and a molecular weight of 550.67 g/mol. Its IUPAC name is 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID167328615
Molecular FormulaC39H26N4
Molecular Weight550.67 g/mol
Exact Mass550.22
IUPAC Name9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4cc(-c5ccccc5)n5nc(-c6ccccc6)cc5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H26N4/c1-5-13-27(14-6-1)34-25-35(41-39(40-34)30-19-11-4-12-20-30)32-22-21-31-24-37(29-17-9-3-10-18-29)43-38(33(31)23-32)26-36(42-43)28-15-7-2-8-16-28/h1-26H
InChIKeyBIBGURCBJZEBOO-UHFFFAOYSA-N
XLogP9.61
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 167353080
2-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenylpyrazolo[5,1-a]isoquinoline
CID 164927923
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
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
9-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328576
9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328561
9-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328756
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
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
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 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 167328615) is 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3ccc4cc(-c5ccccc5)n5nc(-c6ccccc6)cc5c4c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is BIBGURCBJZEBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4/c1-5-13-27(14-6-1)34-25-35(41-39(40-34)30-19-11-4-12-20-30)32-22-21-31-24-37(29-17-9-3-10-18-29)43-38(33(31)23-32)26-36(42-43)28-15-7-2-8-16-28/h1-26H.
What are the key properties of 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 550.67 g/mol, XLogP of 9.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-diphenylpyrimidin-4-yl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).