4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene

C39H32O3P2 — CID 636077

IUPAC4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene
SMILESCC1(C)c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2Oc2c1cccc2P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H32O3P2/c1-39(2)33-25-15-27-35(43(40,29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)42-38-34(39)26-16-28-36(38)44(41,31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,1-2H3
InChIKeyMLFWUIFQRRZREV-UHFFFAOYSA-N
MW610.63 g/mol
LogP7.40
Rot. Bonds6

About 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene

4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene (PubChem CID 636077) has the molecular formula C39H32O3P2 and a molecular weight of 610.63 g/mol. Its IUPAC name is 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene.

Molecular Properties

Compound Name4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene
PubChem CID636077
Molecular FormulaC39H32O3P2
Molecular Weight610.63 g/mol
Exact Mass610.18
IUPAC Name4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene
SMILESCC1(C)c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2Oc2c1cccc2P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H32O3P2/c1-39(2)33-25-15-27-35(43(40,29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)42-38-34(39)26-16-28-36(38)44(41,31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,1-2H3
InChIKeyMLFWUIFQRRZREV-UHFFFAOYSA-N
XLogP7.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene?
The IUPAC name of 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene (CID 636077) is 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene.
What is the SMILES notation for 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene?
The canonical SMILES for 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene is CC1(C)c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2Oc2c1cccc2P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene?
The InChIKey is MLFWUIFQRRZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O3P2/c1-39(2)33-25-15-27-35(43(40,29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)42-38-34(39)26-16-28-36(38)44(41,31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,1-2H3.
What are the key properties of 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene?
4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene has a molecular weight of 610.63 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene is sourced from PubChem (CID 636077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).