4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline

C50H32N4 — CID 118314052

IUPAC4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4nc(-c5ccccc5-c5ccccn5)cc(-c5cncc6ccccc56)n4)c3)c3ccccc23)cc1
InChIInChI=1S/C50H32N4/c1-2-15-33(16-3-1)48-40-23-8-10-25-42(40)49(43-26-11-9-24-41(43)48)34-18-14-19-35(29-34)50-53-46(39-22-7-6-21-38(39)45-27-12-13-28-52-45)30-47(54-50)44-32-51-31-36-17-4-5-20-37(36)44/h1-32H
InChIKeySYUQCQYIYKQDIV-UHFFFAOYSA-N
MW688.83 g/mol
LogP12.73
Rot. Bonds6

About 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline

4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline (PubChem CID 118314052) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline.

Molecular Properties

Compound Name4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline
PubChem CID118314052
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4nc(-c5ccccc5-c5ccccn5)cc(-c5cncc6ccccc56)n4)c3)c3ccccc23)cc1
InChIInChI=1S/C50H32N4/c1-2-15-33(16-3-1)48-40-23-8-10-25-42(40)49(43-26-11-9-24-41(43)48)34-18-14-19-35(29-34)50-53-46(39-22-7-6-21-38(39)45-27-12-13-28-52-45)30-47(54-50)44-32-51-31-36-17-4-5-20-37(36)44/h1-32H
InChIKeySYUQCQYIYKQDIV-UHFFFAOYSA-N
XLogP12.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 118313935
3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline
CID 118314117
4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 118314136
4-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidin-4-yl]isoquinoline
CID 118314073
4-(3-isoquinolin-4-ylphenyl)-2-pyridin-2-ylquinazoline
CID 167146078
2-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidine
CID 118314131
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
2,4-bis[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]-6-phenylpyrimidine;2-phenyl-4,6-bis[2-[3-(3-phenylphenyl)phenyl]phenyl]pyridine;4-phenyl-2,6-bis[2-[4-(3-phenylphenyl)phenyl]phenyl]pyrimidine;4-phenyl-2,6-bis[3-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine;4-phenyl-2,6-bis[3-[3-(2-pyridin-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 159959280
4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline
CID 130264175
4-naphthalen-1-yl-2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-phenylpyrimidine
CID 130231665
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(3-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-(3-naphthalen-2-ylphenyl)-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine;4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159166497

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline?
The IUPAC name of 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline (CID 118314052) is 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline.
What is the SMILES notation for 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline?
The canonical SMILES for 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline is c1ccc(-c2c3ccccc3c(-c3cccc(-c4nc(-c5ccccc5-c5ccccn5)cc(-c5cncc6ccccc56)n4)c3)c3ccccc23)cc1.
What is the InChIKey of 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline?
The InChIKey is SYUQCQYIYKQDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-2-15-33(16-3-1)48-40-23-8-10-25-42(40)49(43-26-11-9-24-41(43)48)34-18-14-19-35(29-34)50-53-46(39-22-7-6-21-38(39)45-27-12-13-28-52-45)30-47(54-50)44-32-51-31-36-17-4-5-20-37(36)44/h1-32H.
What are the key properties of 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline?
4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline has a molecular weight of 688.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]isoquinoline is sourced from PubChem (CID 118314052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).