1-(4-phenylphenyl)isoquinoline

C21H15N — CID 4246476

IUPAC1-(4-phenylphenyl)isoquinoline
SMILESc1ccc(-c2ccc(-c3nccc4ccccc34)cc2)cc1
InChIInChI=1S/C21H15N/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-20-9-5-4-8-18(20)14-15-22-21/h1-15H
InChIKeyVASIFKDQQVGWTL-UHFFFAOYSA-N
MW281.36 g/mol
LogP5.57
Rot. Bonds2

About 1-(4-phenylphenyl)isoquinoline

1-(4-phenylphenyl)isoquinoline (PubChem CID 4246476) has the molecular formula C21H15N and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(4-phenylphenyl)isoquinoline.

Molecular Properties

Compound Name1-(4-phenylphenyl)isoquinoline
PubChem CID4246476
Molecular FormulaC21H15N
Molecular Weight281.36 g/mol
Exact Mass281.12
IUPAC Name1-(4-phenylphenyl)isoquinoline
SMILESc1ccc(-c2ccc(-c3nccc4ccccc34)cc2)cc1
InChIInChI=1S/C21H15N/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-20-9-5-4-8-18(20)14-15-22-21/h1-15H
InChIKeyVASIFKDQQVGWTL-UHFFFAOYSA-N
XLogP5.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)isoquinoline?
The IUPAC name of 1-(4-phenylphenyl)isoquinoline (CID 4246476) is 1-(4-phenylphenyl)isoquinoline.
What is the SMILES notation for 1-(4-phenylphenyl)isoquinoline?
The canonical SMILES for 1-(4-phenylphenyl)isoquinoline is c1ccc(-c2ccc(-c3nccc4ccccc34)cc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)isoquinoline?
The InChIKey is VASIFKDQQVGWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-20-9-5-4-8-18(20)14-15-22-21/h1-15H.
What are the key properties of 1-(4-phenylphenyl)isoquinoline?
1-(4-phenylphenyl)isoquinoline has a molecular weight of 281.36 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)isoquinoline is sourced from PubChem (CID 4246476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).