1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde

C28H34O2 — CID 89153161

IUPAC1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde
SMILESCCc1c(CC)c(CC)c2cc3c(CC)c(C=O)c(C=O)c(CC)c3cc2c1CC
InChIInChI=1S/C28H34O2/c1-7-17-18(8-2)20(10-4)24-14-26-22(12-6)28(16-30)27(15-29)21(11-5)25(26)13-23(24)19(17)9-3/h13-16H,7-12H2,1-6H3
InChIKeyAZDNAHHYJQIQNT-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.99
Rot. Bonds8

About 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde

1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde (PubChem CID 89153161) has the molecular formula C28H34O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde.

Molecular Properties

Compound Name1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde
PubChem CID89153161
Molecular FormulaC28H34O2
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde
SMILESCCc1c(CC)c(CC)c2cc3c(CC)c(C=O)c(C=O)c(CC)c3cc2c1CC
InChIInChI=1S/C28H34O2/c1-7-17-18(8-2)20(10-4)24-14-26-22(12-6)28(16-30)27(15-29)21(11-5)25(26)13-23(24)19(17)9-3/h13-16H,7-12H2,1-6H3
InChIKeyAZDNAHHYJQIQNT-UHFFFAOYSA-N
XLogP6.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde 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

1-Naphthaldehyde
CID 6195
2-Ethylanthraquinone
CID 6772
2-Naphthalenecarboxaldehyde
CID 6201
2-tert-Butylanthraquinone
CID 66532
2-tert-Amylanthraquinone
CID 122909
9-Anthracenecarboxaldehyde
CID 69504
Benz(a)anthracene-7,12-dione
CID 17253
2-(4-Methyl-3-pentenyl)anthraquinone
CID 317256
2,3-Naphthalenedicarboxaldehyde
CID 96400
5,12-Naphthacenedione
CID 14160
4,5-Pyrenedione
CID 160814
1,4-Chrysenedione
CID 180933

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde?
The IUPAC name of 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde (CID 89153161) is 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde.
What is the SMILES notation for 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde?
The canonical SMILES for 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde is CCc1c(CC)c(CC)c2cc3c(CC)c(C=O)c(C=O)c(CC)c3cc2c1CC.
What is the InChIKey of 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde?
The InChIKey is AZDNAHHYJQIQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2/c1-7-17-18(8-2)20(10-4)24-14-26-22(12-6)28(16-30)27(15-29)21(11-5)25(26)13-23(24)19(17)9-3/h13-16H,7-12H2,1-6H3.
What are the key properties of 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde?
1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde has a molecular weight of 402.58 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8-hexaethylanthracene-2,3-dicarbaldehyde is sourced from PubChem (CID 89153161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).