4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C39H26FNO3 — CID 3114499

IUPAC4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1C2C(C(=O)N1c1ccccc1F)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C39H26FNO3/c40-29-23-13-14-24-30(29)41-35(42)33-34(36(41)43)39(28-21-11-4-12-22-28)32(26-17-7-2-8-18-26)31(25-15-5-1-6-16-25)38(33,37(39)44)27-19-9-3-10-20-27/h1-24,33-34H
InChIKeyBPPKGKNEBGRQPB-UHFFFAOYSA-N
MW575.64 g/mol
LogP7.01
Rot. Bonds5

About 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 3114499) has the molecular formula C39H26FNO3 and a molecular weight of 575.64 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID3114499
Molecular FormulaC39H26FNO3
Molecular Weight575.64 g/mol
Exact Mass575.19
IUPAC Name4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1C2C(C(=O)N1c1ccccc1F)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C39H26FNO3/c40-29-23-13-14-24-30(29)41-35(42)33-34(36(41)43)39(28-21-11-4-12-22-28)32(26-17-7-2-8-18-26)31(25-15-5-1-6-16-25)38(33,37(39)44)27-19-9-3-10-20-27/h1-24,33-34H
InChIKeyBPPKGKNEBGRQPB-UHFFFAOYSA-N
XLogP7.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 3114499) is 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1C2C(C(=O)N1c1ccccc1F)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is BPPKGKNEBGRQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26FNO3/c40-29-23-13-14-24-30(29)41-35(42)33-34(36(41)43)39(28-21-11-4-12-22-28)32(26-17-7-2-8-18-26)31(25-15-5-1-6-16-25)38(33,37(39)44)27-19-9-3-10-20-27/h1-24,33-34H.
What are the key properties of 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 575.64 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 3114499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).