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

C46H32N4 — CID 167328562

IUPAC9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCc1nn2c(-c3ccccc3)cc3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3c2c1-c1ccccc1
InChIInChI=1S/C46H32N4/c1-31-44(36-18-10-4-11-19-36)45-40-28-38(26-27-39(40)29-43(50(45)49-31)35-16-8-3-9-17-35)32-22-24-34(25-23-32)42-30-41(33-14-6-2-7-15-33)47-46(48-42)37-20-12-5-13-21-37/h2-30H,1H3
InChIKeyBZFVMHGOONIICV-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.59
Rot. Bonds6

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

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328562) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID167328562
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCc1nn2c(-c3ccccc3)cc3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3c2c1-c1ccccc1
InChIInChI=1S/C46H32N4/c1-31-44(36-18-10-4-11-19-36)45-40-28-38(26-27-39(40)29-43(50(45)49-31)35-16-8-3-9-17-35)32-22-24-34(25-23-32)42-30-41(33-14-6-2-7-15-33)47-46(48-42)37-20-12-5-13-21-37/h2-30H,1H3
InChIKeyBZFVMHGOONIICV-UHFFFAOYSA-N
XLogP11.59
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
9-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328576
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328744
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328543
9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328776
9-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328756
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-diphenyl-1,3,5-triazin-2-yl)-1-methyl-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328809
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
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939957

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 167328562) is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline is Cc1nn2c(-c3ccccc3)cc3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3c2c1-c1ccccc1.
What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is BZFVMHGOONIICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-31-44(36-18-10-4-11-19-36)45-40-28-38(26-27-39(40)29-43(50(45)49-31)35-16-8-3-9-17-35)32-22-24-34(25-23-32)42-30-41(33-14-6-2-7-15-33)47-46(48-42)37-20-12-5-13-21-37/h2-30H,1H3.
What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 640.79 g/mol, XLogP of 11.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).