isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene

C32H25NO2 — CID 175314478

IUPACisoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene
SMILESC1=C(c2ccccc2)c2ccc3c(c2CC1)CCc1ccccc1-3.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C24H20.C8H5NO2/c1-2-7-17(8-3-1)20-11-6-12-21-22(20)15-16-23-19-10-5-4-9-18(19)13-14-24(21)23;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-5,7-11,15-16H,6,12-14H2;1-4H,(H,9,10,11)
InChIKeyOWPDDFARLIYSIG-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.40
Rot. Bonds1

About isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene

isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene (PubChem CID 175314478) has the molecular formula C32H25NO2 and a molecular weight of 455.56 g/mol. Its IUPAC name is isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene.

Molecular Properties

Compound Nameisoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene
PubChem CID175314478
Molecular FormulaC32H25NO2
Molecular Weight455.56 g/mol
Exact Mass455.19
IUPAC Nameisoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene
SMILESC1=C(c2ccccc2)c2ccc3c(c2CC1)CCc1ccccc1-3.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C24H20.C8H5NO2/c1-2-7-17(8-3-1)20-11-6-12-21-22(20)15-16-23-19-10-5-4-9-18(19)13-14-24(21)23;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-5,7-11,15-16H,6,12-14H2;1-4H,(H,9,10,11)
InChIKeyOWPDDFARLIYSIG-UHFFFAOYSA-N
XLogP6.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene?
The IUPAC name of isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene (CID 175314478) is isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene.
What is the SMILES notation for isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene?
The canonical SMILES for isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene is C1=C(c2ccccc2)c2ccc3c(c2CC1)CCc1ccccc1-3.O=C1NC(=O)c2ccccc21.
What is the InChIKey of isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene?
The InChIKey is OWPDDFARLIYSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20.C8H5NO2/c1-2-7-17(8-3-1)20-11-6-12-21-22(20)15-16-23-19-10-5-4-9-18(19)13-14-24(21)23;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-5,7-11,15-16H,6,12-14H2;1-4H,(H,9,10,11).
What are the key properties of isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene?
isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene has a molecular weight of 455.56 g/mol, XLogP of 6.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene is sourced from PubChem (CID 175314478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).