1-(2,3,4-triacetylpentacen-1-yl)ethanone

C30H22O4 — CID 87274397

IUPAC1-(2,3,4-triacetylpentacen-1-yl)ethanone
SMILESCC(=O)c1c(C(C)=O)c(C(C)=O)c2cc3cc4cc5ccccc5cc4cc3cc2c1C(C)=O
InChIInChI=1S/C30H22O4/c1-15(31)27-25-13-23-11-21-9-19-7-5-6-8-20(19)10-22(21)12-24(23)14-26(25)28(16(2)32)30(18(4)34)29(27)17(3)33/h5-14H,1-4H3
InChIKeyXDQMOCRUOQIUQJ-UHFFFAOYSA-N
MW446.50 g/mol
LogP7.11
Rot. Bonds4

About 1-(2,3,4-triacetylpentacen-1-yl)ethanone

1-(2,3,4-triacetylpentacen-1-yl)ethanone (PubChem CID 87274397) has the molecular formula C30H22O4 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-(2,3,4-triacetylpentacen-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4-triacetylpentacen-1-yl)ethanone
PubChem CID87274397
Molecular FormulaC30H22O4
Molecular Weight446.50 g/mol
Exact Mass446.15
IUPAC Name1-(2,3,4-triacetylpentacen-1-yl)ethanone
SMILESCC(=O)c1c(C(C)=O)c(C(C)=O)c2cc3cc4cc5ccccc5cc4cc3cc2c1C(C)=O
InChIInChI=1S/C30H22O4/c1-15(31)27-25-13-23-11-21-9-19-7-5-6-8-20(19)10-22(21)12-24(23)14-26(25)28(16(2)32)30(18(4)34)29(27)17(3)33/h5-14H,1-4H3
InChIKeyXDQMOCRUOQIUQJ-UHFFFAOYSA-N
XLogP7.11
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxyanthracen-9-yl)ethanone
CID 21140475
CID 175042046
CID 175042046
1-(3-acetylnaphthalen-2-yl)ethanone
CID 13300196
1-(10-acetylanthracen-9-yl)ethanone
CID 12739255
ethane;pentacene
CID 91470616
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene
CID 88935173
1-(2,3-dimethylnaphthalen-1-yl)ethanone
CID 19884371
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842
2-oxo-2-pentacen-6-ylacetaldehyde
CID 87834317
gold;pentacene
CID 162013118
pentacene-2,6-dicarboxylic acid
CID 88551135

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-triacetylpentacen-1-yl)ethanone?
The IUPAC name of 1-(2,3,4-triacetylpentacen-1-yl)ethanone (CID 87274397) is 1-(2,3,4-triacetylpentacen-1-yl)ethanone.
What is the SMILES notation for 1-(2,3,4-triacetylpentacen-1-yl)ethanone?
The canonical SMILES for 1-(2,3,4-triacetylpentacen-1-yl)ethanone is CC(=O)c1c(C(C)=O)c(C(C)=O)c2cc3cc4cc5ccccc5cc4cc3cc2c1C(C)=O.
What is the InChIKey of 1-(2,3,4-triacetylpentacen-1-yl)ethanone?
The InChIKey is XDQMOCRUOQIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O4/c1-15(31)27-25-13-23-11-21-9-19-7-5-6-8-20(19)10-22(21)12-24(23)14-26(25)28(16(2)32)30(18(4)34)29(27)17(3)33/h5-14H,1-4H3.
What are the key properties of 1-(2,3,4-triacetylpentacen-1-yl)ethanone?
1-(2,3,4-triacetylpentacen-1-yl)ethanone has a molecular weight of 446.50 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-triacetylpentacen-1-yl)ethanone is sourced from PubChem (CID 87274397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).