7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline

C42H28N4 — CID 166974763

IUPAC7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5ccncc5c4)c3)nc(-c3cccc(-c4cccc(-c5cccnc5)c4)c3)n2)cc1
InChIInChI=1S/C42H28N4/c1-2-8-30(9-3-1)40-26-41(36-14-5-11-32(23-36)35-18-17-29-19-21-44-28-39(29)25-35)46-42(45-40)37-15-6-12-33(24-37)31-10-4-13-34(22-31)38-16-7-20-43-27-38/h1-28H
InChIKeyOMLFZJXVNQZKMW-UHFFFAOYSA-N
MW588.71 g/mol
LogP10.42
Rot. Bonds6

About 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline

7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 166974763) has the molecular formula C42H28N4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline
PubChem CID166974763
Molecular FormulaC42H28N4
Molecular Weight588.71 g/mol
Exact Mass588.23
IUPAC Name7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc5ccncc5c4)c3)nc(-c3cccc(-c4cccc(-c5cccnc5)c4)c3)n2)cc1
InChIInChI=1S/C42H28N4/c1-2-8-30(9-3-1)40-26-41(36-14-5-11-32(23-36)35-18-17-29-19-21-44-28-39(29)25-35)46-42(45-40)37-15-6-12-33(24-37)31-10-4-13-34(22-31)38-16-7-20-43-27-38/h1-28H
InChIKeyOMLFZJXVNQZKMW-UHFFFAOYSA-N
XLogP10.42
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 121477656
4-(4-phenylphenyl)-2-pyridin-4-yl-6-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 130465703
2,4,6-tris[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 176586529
4-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121384390
4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline
CID 134167649
2,4-diphenyl-6-[3-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-pyridin-3-yl-1,3,5-triazine
CID 163812765
2-naphthalen-2-yl-4-(4-phenylphenyl)-6-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine
CID 146587202
7-[4-[3,5-bis(3-naphthalen-2-ylphenyl)phenyl]-6-isoquinolin-7-yl-1,3,5-triazin-2-yl]isoquinoline
CID 118582433
2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 135189619
4-(3-naphthalen-1-ylphenyl)-2-(3-naphthalen-2-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-[2-(4-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159815406
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394

Frequently Asked Questions

What is the IUPAC name of 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline (CID 166974763) is 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline is c1ccc(-c2cc(-c3cccc(-c4ccc5ccncc5c4)c3)nc(-c3cccc(-c4cccc(-c5cccnc5)c4)c3)n2)cc1.
What is the InChIKey of 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is OMLFZJXVNQZKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4/c1-2-8-30(9-3-1)40-26-41(36-14-5-11-32(23-36)35-18-17-29-19-21-44-28-39(29)25-35)46-42(45-40)37-15-6-12-33(24-37)31-10-4-13-34(22-31)38-16-7-20-43-27-38/h1-28H.
What are the key properties of 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline?
7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 588.71 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 166974763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).