2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one

C53H42O2P2 — CID 75593400

IUPAC2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one
SMILESCc1cc2c(cc1C)C1(OP(c3ccccc3)(c3ccccc3)(c3ccccc3)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C2=O
InChIInChI=1S/C53H42O2P2/c1-39-37-48-50(38-40(39)2)53(49-36-22-21-35-47(49)51(48)54)52(56(41-23-9-3-10-24-41,42-25-11-4-12-26-42)43-27-13-5-14-28-43)57(55-53,44-29-15-6-16-30-44,45-31-17-7-18-32-45)46-33-19-8-20-34-46/h3-38H,1-2H3
InChIKeyDOCYITFHWJGAHQ-UHFFFAOYSA-N
MW772.87 g/mol
LogP9.69
Rot. Bonds6

About 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one

2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one (PubChem CID 75593400) has the molecular formula C53H42O2P2 and a molecular weight of 772.87 g/mol. Its IUPAC name is 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one.

Molecular Properties

Compound Name2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one
PubChem CID75593400
Molecular FormulaC53H42O2P2
Molecular Weight772.87 g/mol
Exact Mass772.27
IUPAC Name2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one
SMILESCc1cc2c(cc1C)C1(OP(c3ccccc3)(c3ccccc3)(c3ccccc3)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C2=O
InChIInChI=1S/C53H42O2P2/c1-39-37-48-50(38-40(39)2)53(49-36-22-21-35-47(49)51(48)54)52(56(41-23-9-3-10-24-41,42-25-11-4-12-26-42)43-27-13-5-14-28-43)57(55-53,44-29-15-6-16-30-44,45-31-17-7-18-32-45)46-33-19-8-20-34-46/h3-38H,1-2H3
InChIKeyDOCYITFHWJGAHQ-UHFFFAOYSA-N
XLogP9.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.87
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one?
The IUPAC name of 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one (CID 75593400) is 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one.
What is the SMILES notation for 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one?
The canonical SMILES for 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one is Cc1cc2c(cc1C)C1(OP(c3ccccc3)(c3ccccc3)(c3ccccc3)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C2=O.
What is the InChIKey of 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one?
The InChIKey is DOCYITFHWJGAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42O2P2/c1-39-37-48-50(38-40(39)2)53(49-36-22-21-35-47(49)51(48)54)52(56(41-23-9-3-10-24-41,42-25-11-4-12-26-42)43-27-13-5-14-28-43)57(55-53,44-29-15-6-16-30-44,45-31-17-7-18-32-45)46-33-19-8-20-34-46/h3-38H,1-2H3.
What are the key properties of 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one?
2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one has a molecular weight of 772.87 g/mol, XLogP of 9.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2',3'-dimethyl-2,2,2-triphenyl-3-(triphenyl-λ5-phosphanylidene)spiro[1,2λ5-oxaphosphetane-4,10'-anthracene]-9'-one is sourced from PubChem (CID 75593400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).