(6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol

C29H23O4P — CID 121387167

IUPAC(6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol
SMILESCc1ccc2op(Oc3c4ccccc4cc4ccccc34)oc3c(CO)cc(C)cc3c2c1
InChIInChI=1S/C29H23O4P/c1-18-11-12-27-25(14-18)26-15-19(2)13-22(17-30)28(26)32-34(31-27)33-29-23-9-5-3-7-20(23)16-21-8-4-6-10-24(21)29/h3-16,30H,17H2,1-2H3
InChIKeyUFFUEYKSUPFCGL-UHFFFAOYSA-N
MW466.47 g/mol
LogP8.55
Rot. Bonds3

About (6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol

(6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol (PubChem CID 121387167) has the molecular formula C29H23O4P and a molecular weight of 466.47 g/mol. Its IUPAC name is (6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol.

Molecular Properties

Compound Name(6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol
PubChem CID121387167
Molecular FormulaC29H23O4P
Molecular Weight466.47 g/mol
Exact Mass466.13
IUPAC Name(6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol
SMILESCc1ccc2op(Oc3c4ccccc4cc4ccccc34)oc3c(CO)cc(C)cc3c2c1
InChIInChI=1S/C29H23O4P/c1-18-11-12-27-25(14-18)26-15-19(2)13-22(17-30)28(26)32-34(31-27)33-29-23-9-5-3-7-20(23)16-21-8-4-6-10-24(21)29/h3-16,30H,17H2,1-2H3
InChIKeyUFFUEYKSUPFCGL-UHFFFAOYSA-N
XLogP8.55
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 58.55
H-Bond Donors ≤ 51
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-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol?
The IUPAC name of (6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol (CID 121387167) is (6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol.
What is the SMILES notation for (6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol?
The canonical SMILES for (6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol is Cc1ccc2op(Oc3c4ccccc4cc4ccccc34)oc3c(CO)cc(C)cc3c2c1.
What is the InChIKey of (6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol?
The InChIKey is UFFUEYKSUPFCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23O4P/c1-18-11-12-27-25(14-18)26-15-19(2)13-22(17-30)28(26)32-34(31-27)33-29-23-9-5-3-7-20(23)16-21-8-4-6-10-24(21)29/h3-16,30H,17H2,1-2H3.
What are the key properties of (6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol?
(6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol has a molecular weight of 466.47 g/mol, XLogP of 8.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-anthracen-9-yloxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-4-yl)methanol is sourced from PubChem (CID 121387167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).