3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline

C40H28N4 — CID 144960373

IUPAC3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline
SMILESCc1cc(-c2cc(-c3c(-c4ccccc4)nn4cc5ccccc5cc34)nc(-c3ccccc3)n2)ccc1-c1ccccc1
InChIInChI=1S/C40H28N4/c1-27-23-32(21-22-34(27)28-13-5-2-6-14-28)35-25-36(42-40(41-35)30-17-9-4-10-18-30)38-37-24-31-19-11-12-20-33(31)26-44(37)43-39(38)29-15-7-3-8-16-29/h2-26H,1H3
InChIKeyZYFMCSATKFBSOU-UHFFFAOYSA-N
MW564.69 g/mol
LogP9.92
Rot. Bonds5

About 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline

3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline (PubChem CID 144960373) has the molecular formula C40H28N4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline.

Molecular Properties

Compound Name3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline
PubChem CID144960373
Molecular FormulaC40H28N4
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Name3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline
SMILESCc1cc(-c2cc(-c3c(-c4ccccc4)nn4cc5ccccc5cc34)nc(-c3ccccc3)n2)ccc1-c1ccccc1
InChIInChI=1S/C40H28N4/c1-27-23-32(21-22-34(27)28-13-5-2-6-14-28)35-25-36(42-40(41-35)30-17-9-4-10-18-30)38-37-24-31-19-11-12-20-33(31)26-44(37)43-39(38)29-15-7-3-8-16-29/h2-26H,1H3
InChIKeyZYFMCSATKFBSOU-UHFFFAOYSA-N
XLogP9.92
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methylnaphthalen-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 135247397
2-(2,6-diphenylpyrimidin-4-yl)pyrazolo[1,5-b]isoquinoline
CID 129040290
2-methyl-1-phenyl-4-(2-phenylphenyl)benzene
CID 59171665
4,6-bis(3-phenylphenyl)-2-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363784
4-phenyl-2-[4-[6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]quinazoline
CID 118641165
2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine
CID 176632391
9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]phenyl]phenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine
CID 126730142
4-phenyl-2-(4-phenylphenyl)-6-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
CID 167363809
3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]phenyl]carbazole;3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]phenyl]carbazole;3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methylphenyl]carbazole
CID 162157887
4-[4-[3-[4-(3-methylphenyl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 161052183
4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 129128235
2-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]pyrazolo[1,5-b]isoquinoline
CID 129040395

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline?
The IUPAC name of 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline (CID 144960373) is 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline.
What is the SMILES notation for 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline?
The canonical SMILES for 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline is Cc1cc(-c2cc(-c3c(-c4ccccc4)nn4cc5ccccc5cc34)nc(-c3ccccc3)n2)ccc1-c1ccccc1.
What is the InChIKey of 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline?
The InChIKey is ZYFMCSATKFBSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4/c1-27-23-32(21-22-34(27)28-13-5-2-6-14-28)35-25-36(42-40(41-35)30-17-9-4-10-18-30)38-37-24-31-19-11-12-20-33(31)26-44(37)43-39(38)29-15-7-3-8-16-29/h2-26H,1H3.
What are the key properties of 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline?
3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline has a molecular weight of 564.69 g/mol, XLogP of 9.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-methyl-4-phenylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylpyrazolo[1,5-b]isoquinoline is sourced from PubChem (CID 144960373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).