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

C22H6Cl4O4 — CID 141185120

IUPAC5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone
SMILESO=c1c(=O)c(=O)c2c(Cl)c3c(Cl)c4c(Cl)c5c(Cl)cccc5cc4cc3cc2c1=O
InChIInChI=1S/C22H6Cl4O4/c23-11-3-1-2-7-4-8-5-9-6-10-15(20(28)22(30)21(29)19(10)27)18(26)14(9)17(25)13(8)16(24)12(7)11/h1-6H
InChIKeyQBOKPCLPYHOOHV-UHFFFAOYSA-N
MW476.10 g/mol
LogP5.23
Rot. Bonds

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

5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone (PubChem CID 141185120) has the molecular formula C22H6Cl4O4 and a molecular weight of 476.10 g/mol. Its IUPAC name is 5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone.

Molecular Properties

Compound Name5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone
PubChem CID141185120
Molecular FormulaC22H6Cl4O4
Molecular Weight476.10 g/mol
Exact Mass473.90
IUPAC Name5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone
SMILESO=c1c(=O)c(=O)c2c(Cl)c3c(Cl)c4c(Cl)c5c(Cl)cccc5cc4cc3cc2c1=O
InChIInChI=1S/C22H6Cl4O4/c23-11-3-1-2-7-4-8-5-9-6-10-15(20(28)22(30)21(29)19(10)27)18(26)14(9)17(25)13(8)16(24)12(7)11/h1-6H
InChIKeyQBOKPCLPYHOOHV-UHFFFAOYSA-N
XLogP5.23
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.10
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tetrachloropentacene-1,2,3,4-tetrone?
The IUPAC name of 5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone (CID 141185120) is 5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone.
What is the SMILES notation for 5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone?
The canonical SMILES for 5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone is O=c1c(=O)c(=O)c2c(Cl)c3c(Cl)c4c(Cl)c5c(Cl)cccc5cc4cc3cc2c1=O.
What is the InChIKey of 5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone?
The InChIKey is QBOKPCLPYHOOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H6Cl4O4/c23-11-3-1-2-7-4-8-5-9-6-10-15(20(28)22(30)21(29)19(10)27)18(26)14(9)17(25)13(8)16(24)12(7)11/h1-6H.
What are the key properties of 5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone?
5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone has a molecular weight of 476.10 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrachloropentacene-1,2,3,4-tetrone is sourced from PubChem (CID 141185120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).