ethane;pentacene-6,13-dione

C30H36O2 — CID 91293848

IUPACethane;pentacene-6,13-dione
SMILESCC.CC.CC.CC.O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C22H12O2.4C2H6/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21;4*1-2/h1-12H;4*1-2H3
InChIKeyLAQMPTAYEDRVOB-UHFFFAOYSA-N
MW428.62 g/mol
LogP8.87
Rot. Bonds

About ethane;pentacene-6,13-dione

ethane;pentacene-6,13-dione (PubChem CID 91293848) has the molecular formula C30H36O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is ethane;pentacene-6,13-dione.

Molecular Properties

Compound Nameethane;pentacene-6,13-dione
PubChem CID91293848
Molecular FormulaC30H36O2
Molecular Weight428.62 g/mol
Exact Mass428.27
IUPAC Nameethane;pentacene-6,13-dione
SMILESCC.CC.CC.CC.O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C22H12O2.4C2H6/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21;4*1-2/h1-12H;4*1-2H3
InChIKeyLAQMPTAYEDRVOB-UHFFFAOYSA-N
XLogP8.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;pentacene-6,13-dione?
The IUPAC name of ethane;pentacene-6,13-dione (CID 91293848) is ethane;pentacene-6,13-dione.
What is the SMILES notation for ethane;pentacene-6,13-dione?
The canonical SMILES for ethane;pentacene-6,13-dione is CC.CC.CC.CC.O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21.
What is the InChIKey of ethane;pentacene-6,13-dione?
The InChIKey is LAQMPTAYEDRVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O2.4C2H6/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21;4*1-2/h1-12H;4*1-2H3.
What are the key properties of ethane;pentacene-6,13-dione?
ethane;pentacene-6,13-dione has a molecular weight of 428.62 g/mol, XLogP of 8.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pentacene-6,13-dione is sourced from PubChem (CID 91293848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).