3-phenylpyrene-1,2-dione

C22H12O2 — CID 141048600

IUPAC3-phenylpyrene-1,2-dione
SMILESO=c1c(-c2ccccc2)c2ccc3cccc4ccc(c1=O)c2c34
InChIInChI=1S/C22H12O2/c23-21-17-12-10-15-8-4-7-14-9-11-16(20(17)18(14)15)19(22(21)24)13-5-2-1-3-6-13/h1-12H
InChIKeyPACCTLSLDHYXGA-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.41
Rot. Bonds1

About 3-phenylpyrene-1,2-dione

3-phenylpyrene-1,2-dione (PubChem CID 141048600) has the molecular formula C22H12O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-phenylpyrene-1,2-dione.

Molecular Properties

Compound Name3-phenylpyrene-1,2-dione
PubChem CID141048600
Molecular FormulaC22H12O2
Molecular Weight308.34 g/mol
Exact Mass308.08
IUPAC Name3-phenylpyrene-1,2-dione
SMILESO=c1c(-c2ccccc2)c2ccc3cccc4ccc(c1=O)c2c34
InChIInChI=1S/C22H12O2/c23-21-17-12-10-15-8-4-7-14-9-11-16(20(17)18(14)15)19(22(21)24)13-5-2-1-3-6-13/h1-12H
InChIKeyPACCTLSLDHYXGA-UHFFFAOYSA-N
XLogP4.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one
CID 86684982
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1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
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8-phenylhexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59642385
11-phenylhexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1,4,6,8,10,12(21),13,15(20),16,18-decaen-22-one
CID 10761532
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anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
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chrysene;coronene;phenanthrene;5,6,11,12-tetraphenyltetracene
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benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
CID 174918554
7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
CID 56632747
17,24-diphenylnonacyclo[24.12.0.02,15.03,12.04,9.016,25.018,23.029,38.032,37]octatriaconta-1(26),2(15),3(12),4,6,8,10,13,16,18,20,22,24,27,29(38),30,32,34,36-nonadecaene
CID 164754288

Frequently Asked Questions

What is the IUPAC name of 3-phenylpyrene-1,2-dione?
The IUPAC name of 3-phenylpyrene-1,2-dione (CID 141048600) is 3-phenylpyrene-1,2-dione.
What is the SMILES notation for 3-phenylpyrene-1,2-dione?
The canonical SMILES for 3-phenylpyrene-1,2-dione is O=c1c(-c2ccccc2)c2ccc3cccc4ccc(c1=O)c2c34.
What is the InChIKey of 3-phenylpyrene-1,2-dione?
The InChIKey is PACCTLSLDHYXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O2/c23-21-17-12-10-15-8-4-7-14-9-11-16(20(17)18(14)15)19(22(21)24)13-5-2-1-3-6-13/h1-12H.
What are the key properties of 3-phenylpyrene-1,2-dione?
3-phenylpyrene-1,2-dione has a molecular weight of 308.34 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpyrene-1,2-dione is sourced from PubChem (CID 141048600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).