1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione

C38H22O8P2 — CID 58931655

IUPAC1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione
SMILESO=C1c2cccc(Op3oc4ccccc4c4ccccc4o3)c2C(=O)c2c(Op3oc4ccccc4c4ccccc4o3)cccc21
InChIInChI=1S/C38H22O8P2/c39-37-27-15-9-21-33(45-47-41-29-17-5-1-11-23(29)24-12-2-6-18-30(24)42-47)35(27)38(40)36-28(37)16-10-22-34(36)46-48-43-31-19-7-3-13-25(31)26-14-4-8-20-32(26)44-48/h1-22H
InChIKeyVLCYEPUUJJRQEC-UHFFFAOYSA-N
MW668.53 g/mol
LogP11.35
Rot. Bonds4

About 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione

1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione (PubChem CID 58931655) has the molecular formula C38H22O8P2 and a molecular weight of 668.53 g/mol. Its IUPAC name is 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione
PubChem CID58931655
Molecular FormulaC38H22O8P2
Molecular Weight668.53 g/mol
Exact Mass668.08
IUPAC Name1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione
SMILESO=C1c2cccc(Op3oc4ccccc4c4ccccc4o3)c2C(=O)c2c(Op3oc4ccccc4c4ccccc4o3)cccc21
InChIInChI=1S/C38H22O8P2/c39-37-27-15-9-21-33(45-47-41-29-17-5-1-11-23(29)24-12-2-6-18-30(24)42-47)35(27)38(40)36-28(37)16-10-22-34(36)46-48-43-31-19-7-3-13-25(31)26-14-4-8-20-32(26)44-48/h1-22H
InChIKeyVLCYEPUUJJRQEC-UHFFFAOYSA-N
XLogP11.35
TPSA105.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.53
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione?
The IUPAC name of 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione (CID 58931655) is 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione?
The canonical SMILES for 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione is O=C1c2cccc(Op3oc4ccccc4c4ccccc4o3)c2C(=O)c2c(Op3oc4ccccc4c4ccccc4o3)cccc21.
What is the InChIKey of 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione?
The InChIKey is VLCYEPUUJJRQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O8P2/c39-37-27-15-9-21-33(45-47-41-29-17-5-1-11-23(29)24-12-2-6-18-30(24)42-47)35(27)38(40)36-28(37)16-10-22-34(36)46-48-43-31-19-7-3-13-25(31)26-14-4-8-20-32(26)44-48/h1-22H.
What are the key properties of 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione?
1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione has a molecular weight of 668.53 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione is sourced from PubChem (CID 58931655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).