(2,3-dibenzoylpyren-1-yl)-phenylmethanone

C37H22O3 — CID 87274326

IUPAC(2,3-dibenzoylpyren-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(C(=O)c2ccccc2)c2ccc3cccc4ccc(c1C(=O)c1ccccc1)c2c34
InChIInChI=1S/C37H22O3/c38-35(25-11-4-1-5-12-25)32-28-21-19-23-17-10-18-24-20-22-29(31(28)30(23)24)33(36(39)26-13-6-2-7-14-26)34(32)37(40)27-15-8-3-9-16-27/h1-22H
InChIKeyISFVFKPFKZCYJA-UHFFFAOYSA-N
MW514.58 g/mol
LogP8.28
Rot. Bonds6

About (2,3-dibenzoylpyren-1-yl)-phenylmethanone

(2,3-dibenzoylpyren-1-yl)-phenylmethanone (PubChem CID 87274326) has the molecular formula C37H22O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is (2,3-dibenzoylpyren-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(2,3-dibenzoylpyren-1-yl)-phenylmethanone
PubChem CID87274326
Molecular FormulaC37H22O3
Molecular Weight514.58 g/mol
Exact Mass514.16
IUPAC Name(2,3-dibenzoylpyren-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(C(=O)c2ccccc2)c2ccc3cccc4ccc(c1C(=O)c1ccccc1)c2c34
InChIInChI=1S/C37H22O3/c38-35(25-11-4-1-5-12-25)32-28-21-19-23-17-10-18-24-20-22-29(31(28)30(23)24)33(36(39)26-13-6-2-7-14-26)34(32)37(40)27-15-8-3-9-16-27/h1-22H
InChIKeyISFVFKPFKZCYJA-UHFFFAOYSA-N
XLogP8.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-aminopyren-1-yl)-phenylmethanone
CID 154364824
phenyl-(4-pyren-1-ylphenyl)methanone
CID 102198939
(8-benzoyl-2,7-dihydroxynaphthalen-1-yl)-phenylmethanone
CID 139061724
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
CID 101396201
(8-benzoyl-2,7-dimethylnaphthalen-1-yl)-phenylmethanone
CID 5259949
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 86089963
diphenylmethanone
CID 3102
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467
(3,4-dibenzoylnaphthalen-2-yl)-phenylmethanone
CID 67114355

Frequently Asked Questions

What is the IUPAC name of (2,3-dibenzoylpyren-1-yl)-phenylmethanone?
The IUPAC name of (2,3-dibenzoylpyren-1-yl)-phenylmethanone (CID 87274326) is (2,3-dibenzoylpyren-1-yl)-phenylmethanone.
What is the SMILES notation for (2,3-dibenzoylpyren-1-yl)-phenylmethanone?
The canonical SMILES for (2,3-dibenzoylpyren-1-yl)-phenylmethanone is O=C(c1ccccc1)c1c(C(=O)c2ccccc2)c2ccc3cccc4ccc(c1C(=O)c1ccccc1)c2c34.
What is the InChIKey of (2,3-dibenzoylpyren-1-yl)-phenylmethanone?
The InChIKey is ISFVFKPFKZCYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22O3/c38-35(25-11-4-1-5-12-25)32-28-21-19-23-17-10-18-24-20-22-29(31(28)30(23)24)33(36(39)26-13-6-2-7-14-26)34(32)37(40)27-15-8-3-9-16-27/h1-22H.
What are the key properties of (2,3-dibenzoylpyren-1-yl)-phenylmethanone?
(2,3-dibenzoylpyren-1-yl)-phenylmethanone has a molecular weight of 514.58 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibenzoylpyren-1-yl)-phenylmethanone is sourced from PubChem (CID 87274326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).