CID 71310744

C33H28B2O4P2 — CID 71310744

IUPAC—
SMILESCCOC(=O)c1cc(OP(c2ccccc2)c2ccccc2)cc(OP(c2ccccc2)c2ccccc2)c1.[B].[B]
InChIInChI=1S/C33H28O4P2.2B/c1-2-35-33(34)26-23-27(36-38(29-15-7-3-8-16-29)30-17-9-4-10-18-30)25-28(24-26)37-39(31-19-11-5-12-20-31)32-21-13-6-14-22-32;;/h3-25H,2H2,1H3;;
InChIKeyZHSDVACUULVRCC-UHFFFAOYSA-N
MW572.16 g/mol
LogP5.96
Rot. Bonds10

About CID 71310744

CID 71310744 (PubChem CID 71310744) has the molecular formula C33H28B2O4P2 and a molecular weight of 572.16 g/mol.

Molecular Properties

Compound NameCID 71310744
PubChem CID71310744
Molecular FormulaC33H28B2O4P2
Molecular Weight572.16 g/mol
Exact Mass572.16
IUPAC Name—
SMILESCCOC(=O)c1cc(OP(c2ccccc2)c2ccccc2)cc(OP(c2ccccc2)c2ccccc2)c1.[B].[B]
InChIInChI=1S/C33H28O4P2.2B/c1-2-35-33(34)26-23-27(36-38(29-15-7-3-8-16-29)30-17-9-4-10-18-30)25-28(24-26)37-39(31-19-11-5-12-20-31)32-21-13-6-14-22-32;;/h3-25H,2H2,1H3;;
InChIKeyZHSDVACUULVRCC-UHFFFAOYSA-N
XLogP5.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.16
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 71310744?
The IUPAC name of CID 71310744 (CID 71310744) is not available.
What is the SMILES notation for CID 71310744?
The canonical SMILES for CID 71310744 is CCOC(=O)c1cc(OP(c2ccccc2)c2ccccc2)cc(OP(c2ccccc2)c2ccccc2)c1.[B].[B].
What is the InChIKey of CID 71310744?
The InChIKey is ZHSDVACUULVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O4P2.2B/c1-2-35-33(34)26-23-27(36-38(29-15-7-3-8-16-29)30-17-9-4-10-18-30)25-28(24-26)37-39(31-19-11-5-12-20-31)32-21-13-6-14-22-32;;/h3-25H,2H2,1H3;;.
What are the key properties of CID 71310744?
CID 71310744 has a molecular weight of 572.16 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71310744 is sourced from PubChem (CID 71310744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).