2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde

C28H22O2 — CID 174771570

IUPAC2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde
SMILESCc1c(C)c(C)c2cc3c(C(=O)C=O)c4cc5ccccc5cc4cc3cc2c1C
InChIInChI=1S/C28H22O2/c1-15-16(2)18(4)24-13-26-22(12-23(24)17(15)3)10-21-9-19-7-5-6-8-20(19)11-25(21)28(26)27(30)14-29/h5-14H,1-4H3
InChIKeyNCXZOVFUGAFVFL-UHFFFAOYSA-N
MW390.48 g/mol
LogP6.91
Rot. Bonds2

About 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde

2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde (PubChem CID 174771570) has the molecular formula C28H22O2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde
PubChem CID174771570
Molecular FormulaC28H22O2
Molecular Weight390.48 g/mol
Exact Mass390.16
IUPAC Name2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde
SMILESCc1c(C)c(C)c2cc3c(C(=O)C=O)c4cc5ccccc5cc4cc3cc2c1C
InChIInChI=1S/C28H22O2/c1-15-16(2)18(4)24-13-26-22(12-23(24)17(15)3)10-21-9-19-7-5-6-8-20(19)11-25(21)28(26)27(30)14-29/h5-14H,1-4H3
InChIKeyNCXZOVFUGAFVFL-UHFFFAOYSA-N
XLogP6.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-pentacen-6-ylacetaldehyde
CID 87834317
2-oxo-2-pentaphen-13-ylacetaldehyde
CID 174594406
CID 175042046
CID 175042046
2-(3,6-diiodoanthracen-9-yl)-2-oxoacetaldehyde
CID 174804513
6,13-dimethylpentacene;ethane
CID 123724624
1,2,3-trimethylanthracene
CID 3034428
2-(2,6-diiodoanthracen-9-yl)-2-oxoacetaldehyde
CID 174804512
1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one
CID 141293956
5,13-dimethylpentacene;ethane
CID 144696296
1-(2,3,4-triacetylpentacen-1-yl)ethanone
CID 87274397
2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid
CID 88768650
pentacene-2,6-dicarboxylic acid
CID 88551135

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde?
The IUPAC name of 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde (CID 174771570) is 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde.
What is the SMILES notation for 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde?
The canonical SMILES for 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde is Cc1c(C)c(C)c2cc3c(C(=O)C=O)c4cc5ccccc5cc4cc3cc2c1C.
What is the InChIKey of 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde?
The InChIKey is NCXZOVFUGAFVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O2/c1-15-16(2)18(4)24-13-26-22(12-23(24)17(15)3)10-21-9-19-7-5-6-8-20(19)11-25(21)28(26)27(30)14-29/h5-14H,1-4H3.
What are the key properties of 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde?
2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde has a molecular weight of 390.48 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(1,2,3,4-tetramethylpentacen-6-yl)acetaldehyde is sourced from PubChem (CID 174771570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).