4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline

C49H31N3 — CID 130264209

IUPAC4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4c5ccccc5cc5c4ccc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N3/c1-2-11-34(12-3-1)46-29-47(35-20-18-33(19-21-35)45-31-50-30-39-14-6-8-16-41(39)45)52-49(51-46)37-24-22-36(23-25-37)48-42-17-9-5-13-38(42)28-44-40-15-7-4-10-32(40)26-27-43(44)48/h1-31H
InChIKeyQBRCBRRFZNFHCY-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.82
Rot. Bonds5

About 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline

4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 130264209) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
PubChem CID130264209
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4c5ccccc5cc5c4ccc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N3/c1-2-11-34(12-3-1)46-29-47(35-20-18-33(19-21-35)45-31-50-30-39-14-6-8-16-41(39)45)52-49(51-46)37-24-22-36(23-25-37)48-42-17-9-5-13-38(42)28-44-40-15-7-4-10-32(40)26-27-43(44)48/h1-31H
InChIKeyQBRCBRRFZNFHCY-UHFFFAOYSA-N
XLogP12.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265026
4-[4-(2-benzo[a]anthracen-7-yl-6-phenylpyrimidin-4-yl)phenyl]isoquinoline
CID 130263836
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340
4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline
CID 130264175
4-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384410
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline (CID 130264209) is 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4c5ccccc5cc5c4ccc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is QBRCBRRFZNFHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-11-34(12-3-1)46-29-47(35-20-18-33(19-21-35)45-31-50-30-39-14-6-8-16-41(39)45)52-49(51-46)37-24-22-36(23-25-37)48-42-17-9-5-13-38(42)28-44-40-15-7-4-10-32(40)26-27-43(44)48/h1-31H.
What are the key properties of 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 661.81 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 130264209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).