1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline

C37H25N — CID 177474927

IUPAC1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(CCc4ccc5c6cccc7cccc(c8cccc4c85)c76)cc3)nccc2c1
InChIInChI=1S/C37H25N/c1-2-9-30-25(6-1)22-23-38-37(30)28-18-15-24(16-19-28)14-17-26-20-21-34-32-12-4-8-27-7-3-11-31(35(27)32)33-13-5-10-29(26)36(33)34/h1-13,15-16,18-23H,14,17H2
InChIKeyCLSRFOGSCPIOQB-UHFFFAOYSA-N
MW483.61 g/mol
LogP9.74
Rot. Bonds4

About 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline

1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline (PubChem CID 177474927) has the molecular formula C37H25N and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline
PubChem CID177474927
Molecular FormulaC37H25N
Molecular Weight483.61 g/mol
Exact Mass483.20
IUPAC Name1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline
SMILESc1ccc2c(-c3ccc(CCc4ccc5c6cccc7cccc(c8cccc4c85)c76)cc3)nccc2c1
InChIInChI=1S/C37H25N/c1-2-9-30-25(6-1)22-23-38-37(30)28-18-15-24(16-19-28)14-17-26-20-21-34-32-12-4-8-27-7-3-11-31(35(27)32)33-13-5-10-29(26)36(33)34/h1-13,15-16,18-23H,14,17H2
InChIKeyCLSRFOGSCPIOQB-UHFFFAOYSA-N
XLogP9.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-(4-ethylphenyl)isoquinoline
CID 58184660
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-[4-(4-fluoranthen-3-ylphenyl)phenyl]isoquinoline
CID 144968144
1-(4-pyridin-2-ylphenyl)isoquinoline
CID 58947156
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene
CID 23529986
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
CID 90401606
1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
CID 163990353
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
bis(iridium);tris(1-phenylisoquinoline);tris(2-phenylpyridine)
CID 159285657
3-perylen-3-ylpropanamide
CID 149172575
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline?
The IUPAC name of 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline (CID 177474927) is 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline.
What is the SMILES notation for 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline?
The canonical SMILES for 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline is c1ccc2c(-c3ccc(CCc4ccc5c6cccc7cccc(c8cccc4c85)c76)cc3)nccc2c1.
What is the InChIKey of 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline?
The InChIKey is CLSRFOGSCPIOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N/c1-2-9-30-25(6-1)22-23-38-37(30)28-18-15-24(16-19-28)14-17-26-20-21-34-32-12-4-8-27-7-3-11-31(35(27)32)33-13-5-10-29(26)36(33)34/h1-13,15-16,18-23H,14,17H2.
What are the key properties of 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline?
1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline has a molecular weight of 483.61 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-perylen-3-ylethyl)phenyl]isoquinoline is sourced from PubChem (CID 177474927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).