3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene

C27H23O3P — CID 74955564

IUPAC3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C1=C(c2ccccc2)C2C3C=CC(C3)C12
InChIInChI=1S/C27H23O3P/c28-31(29-22-12-6-2-7-13-22,30-23-14-8-3-9-15-23)27-25(19-10-4-1-5-11-19)24-20-16-17-21(18-20)26(24)27/h1-17,20-21,24,26H,18H2
InChIKeyGXZPQHKFOHBDKB-UHFFFAOYSA-N
MW426.45 g/mol
LogP7.20
Rot. Bonds6

About 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene

3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene (PubChem CID 74955564) has the molecular formula C27H23O3P and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene.

Molecular Properties

Compound Name3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene
PubChem CID74955564
Molecular FormulaC27H23O3P
Molecular Weight426.45 g/mol
Exact Mass426.14
IUPAC Name3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C1=C(c2ccccc2)C2C3C=CC(C3)C12
InChIInChI=1S/C27H23O3P/c28-31(29-22-12-6-2-7-13-22,30-23-14-8-3-9-15-23)27-25(19-10-4-1-5-11-19)24-20-16-17-21(18-20)26(24)27/h1-17,20-21,24,26H,18H2
InChIKeyGXZPQHKFOHBDKB-UHFFFAOYSA-N
XLogP7.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene?
The IUPAC name of 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene (CID 74955564) is 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene.
What is the SMILES notation for 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene?
The canonical SMILES for 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene is O=P(Oc1ccccc1)(Oc1ccccc1)C1=C(c2ccccc2)C2C3C=CC(C3)C12.
What is the InChIKey of 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene?
The InChIKey is GXZPQHKFOHBDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23O3P/c28-31(29-22-12-6-2-7-13-22,30-23-14-8-3-9-15-23)27-25(19-10-4-1-5-11-19)24-20-16-17-21(18-20)26(24)27/h1-17,20-21,24,26H,18H2.
What are the key properties of 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene?
3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene has a molecular weight of 426.45 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene is sourced from PubChem (CID 74955564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).