1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline

C44H26N4 — CID 144554024

IUPAC1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline
SMILESc1ccc2c(-c3cc(-c4nccc5ccccc45)cc(-c4ccc5ccc6c(-c7cnccn7)ccc7ccc4c5c76)c3)nccc2c1
InChIInChI=1S/C44H26N4/c1-3-7-35-27(5-1)17-19-47-43(35)32-23-31(24-33(25-32)44-36-8-4-2-6-28(36)18-20-48-44)34-13-9-29-12-16-39-37(40-26-45-21-22-46-40)14-10-30-11-15-38(34)41(29)42(30)39/h1-26H
InChIKeyGSXUZNTYAZYDCZ-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.14
Rot. Bonds4

About 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline

1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline (PubChem CID 144554024) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline
PubChem CID144554024
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline
SMILESc1ccc2c(-c3cc(-c4nccc5ccccc45)cc(-c4ccc5ccc6c(-c7cnccn7)ccc7ccc4c5c76)c3)nccc2c1
InChIInChI=1S/C44H26N4/c1-3-7-35-27(5-1)17-19-47-43(35)32-23-31(24-33(25-32)44-36-8-4-2-6-28(36)18-20-48-44)34-13-9-29-12-16-39-37(40-26-45-21-22-46-40)14-10-30-11-15-38(34)41(29)42(30)39/h1-26H
InChIKeyGSXUZNTYAZYDCZ-UHFFFAOYSA-N
XLogP11.14
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzo[a]anthracen-1-ylpyrazine
CID 163742161
2-(6-naphthalen-2-ylpyren-1-yl)pyridine
CID 118652991
1-[3-(2,6-dinaphthalen-1-yl-4-pyridinyl)-5-isoquinolin-1-ylphenyl]isoquinoline;1-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 159845320
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323
2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine
CID 137458865
1-[4-(4-fluoranthen-3-ylphenyl)phenyl]isoquinoline
CID 144968144
2-naphthalen-1-yl-4-[3-[4-(4-phenylnaphthalen-1-yl)naphthalen-1-yl]phenyl]pyridine
CID 163947785
1,6-bis(3-phenanthren-4-ylphenyl)pyrene
CID 170778700
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582444
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
2-[3,5-bis(4-pyrazin-2-ylphenyl)phenyl]-4,6-dimethyl-1,3,5-triazine;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-dimethyl-1,3,5-triazine;2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4,6-dimethyl-1,3,5-triazine;1-[4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-1-ylphenyl)phenyl]phenyl]isoquinoline
CID 161422931
3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]quinoline;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline;3-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoranthene;3-[3-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 158301384

Frequently Asked Questions

What is the IUPAC name of 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline?
The IUPAC name of 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline (CID 144554024) is 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline.
What is the SMILES notation for 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline?
The canonical SMILES for 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline is c1ccc2c(-c3cc(-c4nccc5ccccc45)cc(-c4ccc5ccc6c(-c7cnccn7)ccc7ccc4c5c76)c3)nccc2c1.
What is the InChIKey of 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline?
The InChIKey is GSXUZNTYAZYDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-3-7-35-27(5-1)17-19-47-43(35)32-23-31(24-33(25-32)44-36-8-4-2-6-28(36)18-20-48-44)34-13-9-29-12-16-39-37(40-26-45-21-22-46-40)14-10-30-11-15-38(34)41(29)42(30)39/h1-26H.
What are the key properties of 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline?
1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline has a molecular weight of 610.72 g/mol, XLogP of 11.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline is sourced from PubChem (CID 144554024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).