2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole

C30H21N9 — CID 59344228

IUPAC2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole
SMILESc1ccc(N2C(c3ncccn3)(c3ncccn3)c3ccccc3C2(c2ncccn2)c2ncccn2)cc1
InChIInChI=1S/C30H21N9/c1-2-10-22(11-3-1)39-29(25-31-14-6-15-32-25,26-33-16-7-17-34-26)23-12-4-5-13-24(23)30(39,27-35-18-8-19-36-27)28-37-20-9-21-38-28/h1-21H
InChIKeyVIVFOTHMVCMWON-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.95
Rot. Bonds5

About 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole

2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole (PubChem CID 59344228) has the molecular formula C30H21N9 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole.

Molecular Properties

Compound Name2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole
PubChem CID59344228
Molecular FormulaC30H21N9
Molecular Weight507.56 g/mol
Exact Mass507.19
IUPAC Name2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole
SMILESc1ccc(N2C(c3ncccn3)(c3ncccn3)c3ccccc3C2(c2ncccn2)c2ncccn2)cc1
InChIInChI=1S/C30H21N9/c1-2-10-22(11-3-1)39-29(25-31-14-6-15-32-25,26-33-16-7-17-34-26)23-12-4-5-13-24(23)30(39,27-35-18-8-19-36-27)28-37-20-9-21-38-28/h1-21H
InChIKeyVIVFOTHMVCMWON-UHFFFAOYSA-N
XLogP3.95
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole?
The IUPAC name of 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole (CID 59344228) is 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole.
What is the SMILES notation for 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole?
The canonical SMILES for 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole is c1ccc(N2C(c3ncccn3)(c3ncccn3)c3ccccc3C2(c2ncccn2)c2ncccn2)cc1.
What is the InChIKey of 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole?
The InChIKey is VIVFOTHMVCMWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N9/c1-2-10-22(11-3-1)39-29(25-31-14-6-15-32-25,26-33-16-7-17-34-26)23-12-4-5-13-24(23)30(39,27-35-18-8-19-36-27)28-37-20-9-21-38-28/h1-21H.
What are the key properties of 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole?
2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole has a molecular weight of 507.56 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,1,3,3-tetra(pyrimidin-2-yl)isoindole is sourced from PubChem (CID 59344228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).