2,3,10,11-tetraethylpyranthrene-8,16-dione

C38H30O2 — CID 59758640

IUPAC2,3,10,11-tetraethylpyranthrene-8,16-dione
SMILESCCc1cc2c(=O)c3ccc4cc5c6cc(CC)c(CC)cc6c(=O)c6ccc7cc(c2cc1CC)c3c4c7c65
InChIInChI=1S/C38H30O2/c1-5-19-13-27-29-17-23-9-12-26-36-30(28-14-20(6-2)22(8-4)16-32(28)38(26)40)18-24-10-11-25(35(29)33(24)34(23)36)37(39)31(27)15-21(19)7-3/h9-18H,5-8H2,1-4H3
InChIKeyLHHRFRVDSZUJKE-UHFFFAOYSA-N
MW518.66 g/mol
LogP9.04
Rot. Bonds4

About 2,3,10,11-tetraethylpyranthrene-8,16-dione

2,3,10,11-tetraethylpyranthrene-8,16-dione (PubChem CID 59758640) has the molecular formula C38H30O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2,3,10,11-tetraethylpyranthrene-8,16-dione.

Molecular Properties

Compound Name2,3,10,11-tetraethylpyranthrene-8,16-dione
PubChem CID59758640
Molecular FormulaC38H30O2
Molecular Weight518.66 g/mol
Exact Mass518.22
IUPAC Name2,3,10,11-tetraethylpyranthrene-8,16-dione
SMILESCCc1cc2c(=O)c3ccc4cc5c6cc(CC)c(CC)cc6c(=O)c6ccc7cc(c2cc1CC)c3c4c7c65
InChIInChI=1S/C38H30O2/c1-5-19-13-27-29-17-23-9-12-26-36-30(28-14-20(6-2)22(8-4)16-32(28)38(26)40)18-24-10-11-25(35(29)33(24)34(23)36)37(39)31(27)15-21(19)7-3/h9-18H,5-8H2,1-4H3
InChIKeyLHHRFRVDSZUJKE-UHFFFAOYSA-N
XLogP9.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,10,11-tetraethylpyranthrene-8,16-dione?
The IUPAC name of 2,3,10,11-tetraethylpyranthrene-8,16-dione (CID 59758640) is 2,3,10,11-tetraethylpyranthrene-8,16-dione.
What is the SMILES notation for 2,3,10,11-tetraethylpyranthrene-8,16-dione?
The canonical SMILES for 2,3,10,11-tetraethylpyranthrene-8,16-dione is CCc1cc2c(=O)c3ccc4cc5c6cc(CC)c(CC)cc6c(=O)c6ccc7cc(c2cc1CC)c3c4c7c65.
What is the InChIKey of 2,3,10,11-tetraethylpyranthrene-8,16-dione?
The InChIKey is LHHRFRVDSZUJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O2/c1-5-19-13-27-29-17-23-9-12-26-36-30(28-14-20(6-2)22(8-4)16-32(28)38(26)40)18-24-10-11-25(35(29)33(24)34(23)36)37(39)31(27)15-21(19)7-3/h9-18H,5-8H2,1-4H3.
What are the key properties of 2,3,10,11-tetraethylpyranthrene-8,16-dione?
2,3,10,11-tetraethylpyranthrene-8,16-dione has a molecular weight of 518.66 g/mol, XLogP of 9.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10,11-tetraethylpyranthrene-8,16-dione is sourced from PubChem (CID 59758640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).