propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]

C65H65N4O5P — CID 139046848

IUPACpropan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]
SMILESCC(C)=O.CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NP1(=NC2(c2ccccc2)c2ccccc2)NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C62H59N4O4P.C3H6O/c1-57(2)67-53-54(68-57)60(47-33-17-7-18-34-47,48-35-19-8-20-36-48)64-71(63-59(53,45-29-13-5-14-30-45)46-31-15-6-16-32-46)65-61(49-37-21-9-22-38-49,50-39-23-10-24-40-50)55-56(70-58(3,4)69-55)62(66-71,51-41-25-11-26-42-51)52-43-27-12-28-44-52;1-3(2)4/h5-44,53-56,63-65H,1-4H3;1-2H3/t53-,54-,55-,56-;/m1./s1
InChIKeyVBUZWBVCWDRRLT-UQYNOCSOSA-N
MW1013.23 g/mol
LogP13.14
Rot. Bonds8

About propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]

propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] (PubChem CID 139046848) has the molecular formula C65H65N4O5P and a molecular weight of 1013.23 g/mol. Its IUPAC name is propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane].

Molecular Properties

Compound Namepropan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]
PubChem CID139046848
Molecular FormulaC65H65N4O5P
Molecular Weight1013.23 g/mol
Exact Mass1012.47
IUPAC Namepropan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]
SMILESCC(C)=O.CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NP1(=NC2(c2ccccc2)c2ccccc2)NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C62H59N4O4P.C3H6O/c1-57(2)67-53-54(68-57)60(47-33-17-7-18-34-47,48-35-19-8-20-36-48)64-71(63-59(53,45-29-13-5-14-30-45)46-31-15-6-16-32-46)65-61(49-37-21-9-22-38-49,50-39-23-10-24-40-50)55-56(70-58(3,4)69-55)62(66-71,51-41-25-11-26-42-51)52-43-27-12-28-44-52;1-3(2)4/h5-44,53-56,63-65H,1-4H3;1-2H3/t53-,54-,55-,56-;/m1./s1
InChIKeyVBUZWBVCWDRRLT-UQYNOCSOSA-N
XLogP13.14
TPSA102.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.23
LogP ≤ 513.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]?
The IUPAC name of propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] (CID 139046848) is propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane].
What is the SMILES notation for propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]?
The canonical SMILES for propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] is CC(C)=O.CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)NP1(=NC2(c2ccccc2)c2ccccc2)NC(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C(c2ccccc2)(c2ccccc2)N1.
What is the InChIKey of propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]?
The InChIKey is VBUZWBVCWDRRLT-UQYNOCSOSA-N. The full InChI is InChI=1S/C62H59N4O4P.C3H6O/c1-57(2)67-53-54(68-57)60(47-33-17-7-18-34-47,48-35-19-8-20-36-48)64-71(63-59(53,45-29-13-5-14-30-45)46-31-15-6-16-32-46)65-61(49-37-21-9-22-38-49,50-39-23-10-24-40-50)55-56(70-58(3,4)69-55)62(66-71,51-41-25-11-26-42-51)52-43-27-12-28-44-52;1-3(2)4/h5-44,53-56,63-65H,1-4H3;1-2H3/t53-,54-,55-,56-;/m1./s1.
What are the key properties of propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane]?
propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] has a molecular weight of 1013.23 g/mol, XLogP of 13.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;(1S,1'S,7S,7'S)-9,9,9',9'-tetramethyl-2,2,2',2',6,6,6',6'-octakis-phenylspiro[8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]dec-3-ene-4,4'-8,10-dioxa-3,5-diaza-4λ5-phosphabicyclo[5.3.0]decane] is sourced from PubChem (CID 139046848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).