phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene

C32H29O6P — CID 173113164

IUPACphosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene
SMILESC(=Cc1c2cc(c(C=Cc3ccccc3)c1C=Cc1ccccc1)OOCC2)c1ccccc1.O=P(O)(O)O
InChIInChI=1S/C32H26O2.H3O4P/c1-4-10-25(11-5-1)16-19-29-28-22-23-33-34-32(24-28)31(21-18-27-14-8-3-9-15-27)30(29)20-17-26-12-6-2-7-13-26;1-5(2,3)4/h1-21,24H,22-23H2;(H3,1,2,3,4)
InChIKeyVUDXTBHAWQOJGW-UHFFFAOYSA-N
MW540.55 g/mol
LogP7.14
Rot. Bonds6

About phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene

phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene (PubChem CID 173113164) has the molecular formula C32H29O6P and a molecular weight of 540.55 g/mol. Its IUPAC name is phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene.

Molecular Properties

Compound Namephosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene
PubChem CID173113164
Molecular FormulaC32H29O6P
Molecular Weight540.55 g/mol
Exact Mass540.17
IUPAC Namephosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene
SMILESC(=Cc1c2cc(c(C=Cc3ccccc3)c1C=Cc1ccccc1)OOCC2)c1ccccc1.O=P(O)(O)O
InChIInChI=1S/C32H26O2.H3O4P/c1-4-10-25(11-5-1)16-19-29-28-22-23-33-34-32(24-28)31(21-18-27-14-8-3-9-15-27)30(29)20-17-26-12-6-2-7-13-26;1-5(2,3)4/h1-21,24H,22-23H2;(H3,1,2,3,4)
InChIKeyVUDXTBHAWQOJGW-UHFFFAOYSA-N
XLogP7.14
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene?
The IUPAC name of phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene (CID 173113164) is phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene.
What is the SMILES notation for phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene?
The canonical SMILES for phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene is C(=Cc1c2cc(c(C=Cc3ccccc3)c1C=Cc1ccccc1)OOCC2)c1ccccc1.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene?
The InChIKey is VUDXTBHAWQOJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O2.H3O4P/c1-4-10-25(11-5-1)16-19-29-28-22-23-33-34-32(24-28)31(21-18-27-14-8-3-9-15-27)30(29)20-17-26-12-6-2-7-13-26;1-5(2,3)4/h1-21,24H,22-23H2;(H3,1,2,3,4).
What are the key properties of phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene?
phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene has a molecular weight of 540.55 g/mol, XLogP of 7.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene is sourced from PubChem (CID 173113164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).