6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione

C32H20N4O3 — CID 3588198

IUPAC6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(c1ccc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)cc1)C2=O
InChIInChI=1S/C32H20N4O3/c33-27-18-17-26-28-24(27)7-4-8-25(28)31(37)36(32(26)38)23-15-13-22(14-16-23)30-35-34-29(39-30)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-18H,33H2
InChIKeyQDTOZTCHZRSJFV-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.61
Rot. Bonds4

About 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione

6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 3588198) has the molecular formula C32H20N4O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID3588198
Molecular FormulaC32H20N4O3
Molecular Weight508.54 g/mol
Exact Mass508.15
IUPAC Name6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(c1ccc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)cc1)C2=O
InChIInChI=1S/C32H20N4O3/c33-27-18-17-26-28-24(27)7-4-8-25(28)31(37)36(32(26)38)23-15-13-22(14-16-23)30-35-34-29(39-30)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-18H,33H2
InChIKeyQDTOZTCHZRSJFV-UHFFFAOYSA-N
XLogP6.61
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione (CID 3588198) is 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione is Nc1ccc2c3c(cccc13)C(=O)N(c1ccc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)cc1)C2=O.
What is the InChIKey of 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is QDTOZTCHZRSJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4O3/c33-27-18-17-26-28-24(27)7-4-8-25(28)31(37)36(32(26)38)23-15-13-22(14-16-23)30-35-34-29(39-30)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-18H,33H2.
What are the key properties of 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione?
6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 508.54 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3588198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).