3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine

C28H19N3 — CID 66820469

IUPAC3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine
SMILESc1ccc(C2=NC(=Nc3[nH]c(-c4ccccc4)c4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C28H19N3/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)27(29-25)31-28-24-18-10-8-16-22(24)26(30-28)20-13-5-2-6-14-20/h1-18,29H
InChIKeyYCIZVHVYSJTJKT-UHFFFAOYSA-N
MW397.48 g/mol
LogP6.76
Rot. Bonds3

About 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine

3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine (PubChem CID 66820469) has the molecular formula C28H19N3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine.

Molecular Properties

Compound Name3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine
PubChem CID66820469
Molecular FormulaC28H19N3
Molecular Weight397.48 g/mol
Exact Mass397.16
IUPAC Name3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine
SMILESc1ccc(C2=NC(=Nc3[nH]c(-c4ccccc4)c4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C28H19N3/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)27(29-25)31-28-24-18-10-8-16-22(24)26(30-28)20-13-5-2-6-14-20/h1-18,29H
InChIKeyYCIZVHVYSJTJKT-UHFFFAOYSA-N
XLogP6.76
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine?
The IUPAC name of 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine (CID 66820469) is 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine.
What is the SMILES notation for 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine?
The canonical SMILES for 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine is c1ccc(C2=NC(=Nc3[nH]c(-c4ccccc4)c4ccccc34)c3ccccc32)cc1.
What is the InChIKey of 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine?
The InChIKey is YCIZVHVYSJTJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)27(29-25)31-28-24-18-10-8-16-22(24)26(30-28)20-13-5-2-6-14-20/h1-18,29H.
What are the key properties of 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine?
3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine has a molecular weight of 397.48 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(3-phenyl-2H-isoindol-1-yl)isoindol-1-imine is sourced from PubChem (CID 66820469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).