3,9-dihexyl-12,14-dihydropentacene-5,7-dione

C34H38O2 — CID 23586534

IUPAC3,9-dihexyl-12,14-dihydropentacene-5,7-dione
SMILESCCCCCCc1ccc2c(c1)C(=O)c1cc3c(cc1C2)Cc1ccc(CCCCCC)cc1C3=O
InChIInChI=1S/C34H38O2/c1-3-5-7-9-11-23-13-15-25-19-27-21-28-20-26-16-14-24(12-10-8-6-4-2)18-30(26)34(36)32(28)22-31(27)33(35)29(25)17-23/h13-18,21-22H,3-12,19-20H2,1-2H3
InChIKeyNWIBEVYUENINFE-UHFFFAOYSA-N
MW478.68 g/mol
LogP8.20
Rot. Bonds10

About 3,9-dihexyl-12,14-dihydropentacene-5,7-dione

3,9-dihexyl-12,14-dihydropentacene-5,7-dione (PubChem CID 23586534) has the molecular formula C34H38O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 3,9-dihexyl-12,14-dihydropentacene-5,7-dione.

Molecular Properties

Compound Name3,9-dihexyl-12,14-dihydropentacene-5,7-dione
PubChem CID23586534
Molecular FormulaC34H38O2
Molecular Weight478.68 g/mol
Exact Mass478.29
IUPAC Name3,9-dihexyl-12,14-dihydropentacene-5,7-dione
SMILESCCCCCCc1ccc2c(c1)C(=O)c1cc3c(cc1C2)Cc1ccc(CCCCCC)cc1C3=O
InChIInChI=1S/C34H38O2/c1-3-5-7-9-11-23-13-15-25-19-27-21-28-20-26-16-14-24(12-10-8-6-4-2)18-30(26)34(36)32(28)22-31(27)33(35)29(25)17-23/h13-18,21-22H,3-12,19-20H2,1-2H3
InChIKeyNWIBEVYUENINFE-UHFFFAOYSA-N
XLogP8.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,9-dihexyl-12,14-dihydropentacene-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158
3-docosyl-9H-fluorene
CID 141425169
2-hexyl-9H-fluorene
CID 2801684
2-decyl-9H-fluorene
CID 21095311
2-octylanthracene-9,10-dione
CID 141254876
2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione
CID 23586481
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
1-(7-nonyl-9H-fluoren-2-yl)ethanone
CID 12721144
5-octyl-2,3-dihydroinden-1-one
CID 67248522
6-pentyl-4H-isochromene-1,3-dione
CID 10243023
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076

Frequently Asked Questions

What is the IUPAC name of 3,9-dihexyl-12,14-dihydropentacene-5,7-dione?
The IUPAC name of 3,9-dihexyl-12,14-dihydropentacene-5,7-dione (CID 23586534) is 3,9-dihexyl-12,14-dihydropentacene-5,7-dione.
What is the SMILES notation for 3,9-dihexyl-12,14-dihydropentacene-5,7-dione?
The canonical SMILES for 3,9-dihexyl-12,14-dihydropentacene-5,7-dione is CCCCCCc1ccc2c(c1)C(=O)c1cc3c(cc1C2)Cc1ccc(CCCCCC)cc1C3=O.
What is the InChIKey of 3,9-dihexyl-12,14-dihydropentacene-5,7-dione?
The InChIKey is NWIBEVYUENINFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O2/c1-3-5-7-9-11-23-13-15-25-19-27-21-28-20-26-16-14-24(12-10-8-6-4-2)18-30(26)34(36)32(28)22-31(27)33(35)29(25)17-23/h13-18,21-22H,3-12,19-20H2,1-2H3.
What are the key properties of 3,9-dihexyl-12,14-dihydropentacene-5,7-dione?
3,9-dihexyl-12,14-dihydropentacene-5,7-dione has a molecular weight of 478.68 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihexyl-12,14-dihydropentacene-5,7-dione is sourced from PubChem (CID 23586534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).