(5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane

C39H32OP2 — CID 87058834

IUPAC(5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane
SMILESCc1cc(P(c2ccccc2)c2ccccc2)c2c(c1C)Cc1cccc(P(c3ccccc3)c3ccccc3)c1O2
InChIInChI=1S/C39H32OP2/c1-28-26-37(42(33-21-11-5-12-22-33)34-23-13-6-14-24-34)39-35(29(28)2)27-30-16-15-25-36(38(30)40-39)41(31-17-7-3-8-18-31)32-19-9-4-10-20-32/h3-26H,27H2,1-2H3
InChIKeySIWDUZGJEWLORM-UHFFFAOYSA-N
MW578.63 g/mol
LogP7.52
Rot. Bonds6

About (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane

(5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane (PubChem CID 87058834) has the molecular formula C39H32OP2 and a molecular weight of 578.63 g/mol. Its IUPAC name is (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane.

Molecular Properties

Compound Name(5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane
PubChem CID87058834
Molecular FormulaC39H32OP2
Molecular Weight578.63 g/mol
Exact Mass578.19
IUPAC Name(5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane
SMILESCc1cc(P(c2ccccc2)c2ccccc2)c2c(c1C)Cc1cccc(P(c3ccccc3)c3ccccc3)c1O2
InChIInChI=1S/C39H32OP2/c1-28-26-37(42(33-21-11-5-12-22-33)34-23-13-6-14-24-34)39-35(29(28)2)27-30-16-15-25-36(38(30)40-39)41(31-17-7-3-8-18-31)32-19-9-4-10-20-32/h3-26H,27H2,1-2H3
InChIKeySIWDUZGJEWLORM-UHFFFAOYSA-N
XLogP7.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane?
The IUPAC name of (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane (CID 87058834) is (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane.
What is the SMILES notation for (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane?
The canonical SMILES for (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane is Cc1cc(P(c2ccccc2)c2ccccc2)c2c(c1C)Cc1cccc(P(c3ccccc3)c3ccccc3)c1O2.
What is the InChIKey of (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane?
The InChIKey is SIWDUZGJEWLORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32OP2/c1-28-26-37(42(33-21-11-5-12-22-33)34-23-13-6-14-24-34)39-35(29(28)2)27-30-16-15-25-36(38(30)40-39)41(31-17-7-3-8-18-31)32-19-9-4-10-20-32/h3-26H,27H2,1-2H3.
What are the key properties of (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane?
(5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane has a molecular weight of 578.63 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane is sourced from PubChem (CID 87058834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).