5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone

C26H18O8 — CID 141185122

IUPAC5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone
SMILESCOc1cccc2cc3cc4cc5c(=O)c(=O)c(=O)c(=O)c5c(OC)c4c(OC)c3c(OC)c12
InChIInChI=1S/C26H18O8/c1-31-15-7-5-6-11-8-12-9-13-10-14-19(21(28)23(30)22(29)20(14)27)26(34-4)18(13)25(33-3)17(12)24(32-2)16(11)15/h5-10H,1-4H3
InChIKeyRDKIZXAOBVSPQC-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.65
Rot. Bonds4

About 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone

5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone (PubChem CID 141185122) has the molecular formula C26H18O8 and a molecular weight of 458.42 g/mol. Its IUPAC name is 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone.

Molecular Properties

Compound Name5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone
PubChem CID141185122
Molecular FormulaC26H18O8
Molecular Weight458.42 g/mol
Exact Mass458.10
IUPAC Name5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone
SMILESCOc1cccc2cc3cc4cc5c(=O)c(=O)c(=O)c(=O)c5c(OC)c4c(OC)c3c(OC)c12
InChIInChI=1S/C26H18O8/c1-31-15-7-5-6-11-8-12-9-13-10-14-19(21(28)23(30)22(29)20(14)27)26(34-4)18(13)25(33-3)17(12)24(32-2)16(11)15/h5-10H,1-4H3
InChIKeyRDKIZXAOBVSPQC-UHFFFAOYSA-N
XLogP2.65
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone?
The IUPAC name of 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone (CID 141185122) is 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone.
What is the SMILES notation for 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone?
The canonical SMILES for 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone is COc1cccc2cc3cc4cc5c(=O)c(=O)c(=O)c(=O)c5c(OC)c4c(OC)c3c(OC)c12.
What is the InChIKey of 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone?
The InChIKey is RDKIZXAOBVSPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O8/c1-31-15-7-5-6-11-8-12-9-13-10-14-19(21(28)23(30)22(29)20(14)27)26(34-4)18(13)25(33-3)17(12)24(32-2)16(11)15/h5-10H,1-4H3.
What are the key properties of 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone?
5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone has a molecular weight of 458.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetramethoxypentacene-1,2,3,4-tetrone is sourced from PubChem (CID 141185122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).