1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline

C47H31N3 — CID 139334534

IUPAC1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(C4=NC(c5cc6ccccc6c6ccccc56)CC(c5cc6ccccc6c6ccccc56)=N4)cc3)nccc2c1
InChIInChI=1S/C47H31N3/c1-6-16-37-30(11-1)25-26-48-46(37)31-21-23-32(24-22-31)47-49-44(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)29-45(50-47)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43/h1-28,44H,29H2
InChIKeyQHNDAOCYSYGXTG-UHFFFAOYSA-N
MW637.79 g/mol
LogP11.90
Rot. Bonds4

About 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline

1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline (PubChem CID 139334534) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline
PubChem CID139334534
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(C4=NC(c5cc6ccccc6c6ccccc56)CC(c5cc6ccccc6c6ccccc56)=N4)cc3)nccc2c1
InChIInChI=1S/C47H31N3/c1-6-16-37-30(11-1)25-26-48-46(37)31-21-23-32(24-22-31)47-49-44(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)29-45(50-47)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43/h1-28,44H,29H2
InChIKeyQHNDAOCYSYGXTG-UHFFFAOYSA-N
XLogP11.90
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-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

1-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
CID 58462281
4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline
CID 163663580
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
carbanide;iridium;1-phenylisoquinoline
CID 166502152
4-(4-anthracen-9-ylphenyl)benzo[f]isoquinoline
CID 157309790
1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline
CID 118372265
1-[4-(4-fluoranthen-3-ylphenyl)phenyl]isoquinoline
CID 144968144
1-(4-ethylphenyl)isoquinoline
CID 58184660
1-(4-pyridin-2-ylphenyl)isoquinoline
CID 58947156
1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline
CID 58309797
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 160580217

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline (CID 139334534) is 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline is c1ccc2c(-c3ccc(C4=NC(c5cc6ccccc6c6ccccc56)CC(c5cc6ccccc6c6ccccc56)=N4)cc3)nccc2c1.
What is the InChIKey of 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline?
The InChIKey is QHNDAOCYSYGXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-6-16-37-30(11-1)25-26-48-46(37)31-21-23-32(24-22-31)47-49-44(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)29-45(50-47)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43/h1-28,44H,29H2.
What are the key properties of 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline?
1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline has a molecular weight of 637.79 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-di(phenanthren-9-yl)-4,5-dihydropyrimidin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 139334534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).