6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine

C30H25O4P — CID 121375060

IUPAC6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C)cc2c1op(Oc1c3ccccc3cc3ccccc13)oc1c(C)cc(C)cc12
InChIInChI=1S/C30H25O4P/c1-18-13-20(3)28-25(14-18)26-15-19(2)16-27(31-4)30(26)34-35(32-28)33-29-23-11-7-5-9-21(23)17-22-10-6-8-12-24(22)29/h5-17H,1-4H3
InChIKeyZZOVUAZTJXTDEI-UHFFFAOYSA-N
MW480.50 g/mol
LogP9.37
Rot. Bonds3

About 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine

6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 121375060) has the molecular formula C30H25O4P and a molecular weight of 480.50 g/mol. Its IUPAC name is 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID121375060
Molecular FormulaC30H25O4P
Molecular Weight480.50 g/mol
Exact Mass480.15
IUPAC Name6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCOc1cc(C)cc2c1op(Oc1c3ccccc3cc3ccccc13)oc1c(C)cc(C)cc12
InChIInChI=1S/C30H25O4P/c1-18-13-20(3)28-25(14-18)26-15-19(2)16-27(31-4)30(26)34-35(32-28)33-29-23-11-7-5-9-21(23)17-22-10-6-8-12-24(22)29/h5-17H,1-4H3
InChIKeyZZOVUAZTJXTDEI-UHFFFAOYSA-N
XLogP9.37
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine (CID 121375060) is 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine is COc1cc(C)cc2c1op(Oc1c3ccccc3cc3ccccc13)oc1c(C)cc(C)cc12.
What is the InChIKey of 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is ZZOVUAZTJXTDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25O4P/c1-18-13-20(3)28-25(14-18)26-15-19(2)16-27(31-4)30(26)34-35(32-28)33-29-23-11-7-5-9-21(23)17-22-10-6-8-12-24(22)29/h5-17H,1-4H3.
What are the key properties of 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine?
6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 480.50 g/mol, XLogP of 9.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anthracen-9-yloxy-4-methoxy-2,8,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 121375060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).