3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline

C24H25N — CID 101349101

IUPAC3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline
SMILESC=CCC1=C(c2ccccc2)N(CC=C)C(CC=C)c2ccccc21
InChIInChI=1S/C24H25N/c1-4-12-22-20-16-10-11-17-21(20)23(13-5-2)25(18-6-3)24(22)19-14-8-7-9-15-19/h4-11,14-17,23H,1-3,12-13,18H2
InChIKeyMXWIBVYOGBECKX-UHFFFAOYSA-N
MW327.47 g/mol
LogP6.25
Rot. Bonds7

About 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline

3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline (PubChem CID 101349101) has the molecular formula C24H25N and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline.

Molecular Properties

Compound Name3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline
PubChem CID101349101
Molecular FormulaC24H25N
Molecular Weight327.47 g/mol
Exact Mass327.20
IUPAC Name3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline
SMILESC=CCC1=C(c2ccccc2)N(CC=C)C(CC=C)c2ccccc21
InChIInChI=1S/C24H25N/c1-4-12-22-20-16-10-11-17-21(20)23(13-5-2)25(18-6-3)24(22)19-14-8-7-9-15-19/h4-11,14-17,23H,1-3,12-13,18H2
InChIKeyMXWIBVYOGBECKX-UHFFFAOYSA-N
XLogP6.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline?
The IUPAC name of 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline (CID 101349101) is 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline.
What is the SMILES notation for 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline?
The canonical SMILES for 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline is C=CCC1=C(c2ccccc2)N(CC=C)C(CC=C)c2ccccc21.
What is the InChIKey of 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline?
The InChIKey is MXWIBVYOGBECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N/c1-4-12-22-20-16-10-11-17-21(20)23(13-5-2)25(18-6-3)24(22)19-14-8-7-9-15-19/h4-11,14-17,23H,1-3,12-13,18H2.
What are the key properties of 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline?
3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline has a molecular weight of 327.47 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline is sourced from PubChem (CID 101349101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).