tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate

C54H51O7P — CID 171762069

IUPACtris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate
SMILESCC(C(=O)CCOP(=O)(OCCC(=O)C(C)=C(c1ccccc1)c1ccccc1)OCCC(=O)C(C)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H51O7P/c1-40(52(43-22-10-4-11-23-43)44-24-12-5-13-25-44)49(55)34-37-59-62(58,60-38-35-50(56)41(2)53(45-26-14-6-15-27-45)46-28-16-7-17-29-46)61-39-36-51(57)42(3)54(47-30-18-8-19-31-47)48-32-20-9-21-33-48/h4-33H,34-39H2,1-3H3
InChIKeyIZPLZJWIBBLZAH-UHFFFAOYSA-N
MW842.97 g/mol
LogP12.59
Rot. Bonds21

About tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate

tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate (PubChem CID 171762069) has the molecular formula C54H51O7P and a molecular weight of 842.97 g/mol. Its IUPAC name is tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate.

Molecular Properties

Compound Nametris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate
PubChem CID171762069
Molecular FormulaC54H51O7P
Molecular Weight842.97 g/mol
Exact Mass842.34
IUPAC Nametris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate
SMILESCC(C(=O)CCOP(=O)(OCCC(=O)C(C)=C(c1ccccc1)c1ccccc1)OCCC(=O)C(C)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H51O7P/c1-40(52(43-22-10-4-11-23-43)44-24-12-5-13-25-44)49(55)34-37-59-62(58,60-38-35-50(56)41(2)53(45-26-14-6-15-27-45)46-28-16-7-17-29-46)61-39-36-51(57)42(3)54(47-30-18-8-19-31-47)48-32-20-9-21-33-48/h4-33H,34-39H2,1-3H3
InChIKeyIZPLZJWIBBLZAH-UHFFFAOYSA-N
XLogP12.59
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate?
The IUPAC name of tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate (CID 171762069) is tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate.
What is the SMILES notation for tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate?
The canonical SMILES for tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate is CC(C(=O)CCOP(=O)(OCCC(=O)C(C)=C(c1ccccc1)c1ccccc1)OCCC(=O)C(C)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate?
The InChIKey is IZPLZJWIBBLZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51O7P/c1-40(52(43-22-10-4-11-23-43)44-24-12-5-13-25-44)49(55)34-37-59-62(58,60-38-35-50(56)41(2)53(45-26-14-6-15-27-45)46-28-16-7-17-29-46)61-39-36-51(57)42(3)54(47-30-18-8-19-31-47)48-32-20-9-21-33-48/h4-33H,34-39H2,1-3H3.
What are the key properties of tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate?
tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate has a molecular weight of 842.97 g/mol, XLogP of 12.59, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methyl-3-oxo-5,5-diphenylpent-4-enyl) phosphate is sourced from PubChem (CID 171762069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).