10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine

C47H44O3P2 — CID 10985429

IUPAC10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine
SMILESCC(C)(C)c1cc(P2c3ccccc3Oc3ccccc32)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(P3c4ccccc4Oc4ccccc43)c1O2
InChIInChI=1S/C47H44O3P2/c1-45(2,3)29-25-31-43(41(27-29)51-37-21-13-9-17-33(37)48-34-18-10-14-22-38(34)51)50-44-32(47(31,7)8)26-30(46(4,5)6)28-42(44)52-39-23-15-11-19-35(39)49-36-20-12-16-24-40(36)52/h9-28H,1-8H3
InChIKeyAGNHAZVHSZAGDG-UHFFFAOYSA-N
MW718.81 g/mol
LogP10.44
Rot. Bonds2

About 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine

10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine (PubChem CID 10985429) has the molecular formula C47H44O3P2 and a molecular weight of 718.81 g/mol. Its IUPAC name is 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine.

Molecular Properties

Compound Name10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine
PubChem CID10985429
Molecular FormulaC47H44O3P2
Molecular Weight718.81 g/mol
Exact Mass718.28
IUPAC Name10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine
SMILESCC(C)(C)c1cc(P2c3ccccc3Oc3ccccc32)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(P3c4ccccc4Oc4ccccc43)c1O2
InChIInChI=1S/C47H44O3P2/c1-45(2,3)29-25-31-43(41(27-29)51-37-21-13-9-17-33(37)48-34-18-10-14-22-38(34)51)50-44-32(47(31,7)8)26-30(46(4,5)6)28-42(44)52-39-23-15-11-19-35(39)49-36-20-12-16-24-40(36)52/h9-28H,1-8H3
InChIKeyAGNHAZVHSZAGDG-UHFFFAOYSA-N
XLogP10.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine?
The IUPAC name of 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine (CID 10985429) is 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine.
What is the SMILES notation for 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine?
The canonical SMILES for 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine is CC(C)(C)c1cc(P2c3ccccc3Oc3ccccc32)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(P3c4ccccc4Oc4ccccc43)c1O2.
What is the InChIKey of 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine?
The InChIKey is AGNHAZVHSZAGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44O3P2/c1-45(2,3)29-25-31-43(41(27-29)51-37-21-13-9-17-33(37)48-34-18-10-14-22-38(34)51)50-44-32(47(31,7)8)26-30(46(4,5)6)28-42(44)52-39-23-15-11-19-35(39)49-36-20-12-16-24-40(36)52/h9-28H,1-8H3.
What are the key properties of 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine?
10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine has a molecular weight of 718.81 g/mol, XLogP of 10.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,7-ditert-butyl-9,9-dimethyl-5-phenoxaphosphinin-10-ylxanthen-4-yl)phenoxaphosphinine is sourced from PubChem (CID 10985429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).