3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione

C30H21Br2NO2 — CID 163359221

IUPAC3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione
SMILESO=C(CC(CC(=O)c1ccc(Br)cc1)c1cccc2cc3ccccc3nc12)c1ccc(Br)cc1
InChIInChI=1S/C30H21Br2NO2/c31-24-12-8-19(9-13-24)28(34)17-23(18-29(35)20-10-14-25(32)15-11-20)26-6-3-5-22-16-21-4-1-2-7-27(21)33-30(22)26/h1-16,23H,17-18H2
InChIKeyZDNLEUNYXYFGTH-UHFFFAOYSA-N
MW587.31 g/mol
LogP8.54
Rot. Bonds7

About 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione

3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione (PubChem CID 163359221) has the molecular formula C30H21Br2NO2 and a molecular weight of 587.31 g/mol. Its IUPAC name is 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione.

Molecular Properties

Compound Name3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione
PubChem CID163359221
Molecular FormulaC30H21Br2NO2
Molecular Weight587.31 g/mol
Exact Mass584.99
IUPAC Name3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione
SMILESO=C(CC(CC(=O)c1ccc(Br)cc1)c1cccc2cc3ccccc3nc12)c1ccc(Br)cc1
InChIInChI=1S/C30H21Br2NO2/c31-24-12-8-19(9-13-24)28(34)17-23(18-29(35)20-10-14-25(32)15-11-20)26-6-3-5-22-16-21-4-1-2-7-27(21)33-30(22)26/h1-16,23H,17-18H2
InChIKeyZDNLEUNYXYFGTH-UHFFFAOYSA-N
XLogP8.54
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.31
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione?
The IUPAC name of 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione (CID 163359221) is 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione.
What is the SMILES notation for 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione?
The canonical SMILES for 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione is O=C(CC(CC(=O)c1ccc(Br)cc1)c1cccc2cc3ccccc3nc12)c1ccc(Br)cc1.
What is the InChIKey of 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione?
The InChIKey is ZDNLEUNYXYFGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Br2NO2/c31-24-12-8-19(9-13-24)28(34)17-23(18-29(35)20-10-14-25(32)15-11-20)26-6-3-5-22-16-21-4-1-2-7-27(21)33-30(22)26/h1-16,23H,17-18H2.
What are the key properties of 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione?
3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione has a molecular weight of 587.31 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acridin-4-yl-1,5-bis(4-bromophenyl)pentane-1,5-dione is sourced from PubChem (CID 163359221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).