diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium

C50H39F3O6P2Sm — CID 177066038

IUPACdiphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium
SMILESC=C/C(=C\C)P(=O)(c1ccccc1)c1ccccc1.O=C(c1c(O)c2c(ccc3ccccc32)oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Sm]
InChIInChI=1S/C18H15OP.C17H17OP.C15H7F3O4.Sm/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-15(4-2)19(18,16-11-7-5-8-12-16)17-13-9-6-10-14-17;16-15(17,18)13(20)11-12(19)10-8-4-2-1-3-7(8)5-6-9(10)22-14(11)21;/h1-15H;3-14H,1H2,2H3;1-6,19H;/b;15-4+;;
InChIKeyPXGZQMWKKCWXAR-KJVCNEGOSA-N
MW1005.16 g/mol
LogP10.81
Rot. Bonds8

About diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium

diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium (PubChem CID 177066038) has the molecular formula C50H39F3O6P2Sm and a molecular weight of 1005.16 g/mol. Its IUPAC name is diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium.

Molecular Properties

Compound Namediphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium
PubChem CID177066038
Molecular FormulaC50H39F3O6P2Sm
Molecular Weight1005.16 g/mol
Exact Mass1006.14
IUPAC Namediphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium
SMILESC=C/C(=C\C)P(=O)(c1ccccc1)c1ccccc1.O=C(c1c(O)c2c(ccc3ccccc32)oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Sm]
InChIInChI=1S/C18H15OP.C17H17OP.C15H7F3O4.Sm/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-15(4-2)19(18,16-11-7-5-8-12-16)17-13-9-6-10-14-17;16-15(17,18)13(20)11-12(19)10-8-4-2-1-3-7(8)5-6-9(10)22-14(11)21;/h1-15H;3-14H,1H2,2H3;1-6,19H;/b;15-4+;;
InChIKeyPXGZQMWKKCWXAR-KJVCNEGOSA-N
XLogP10.81
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.16
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium?
The IUPAC name of diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium (CID 177066038) is diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium.
What is the SMILES notation for diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium?
The canonical SMILES for diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium is C=C/C(=C\C)P(=O)(c1ccccc1)c1ccccc1.O=C(c1c(O)c2c(ccc3ccccc32)oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Sm].
What is the InChIKey of diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium?
The InChIKey is PXGZQMWKKCWXAR-KJVCNEGOSA-N. The full InChI is InChI=1S/C18H15OP.C17H17OP.C15H7F3O4.Sm/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-15(4-2)19(18,16-11-7-5-8-12-16)17-13-9-6-10-14-17;16-15(17,18)13(20)11-12(19)10-8-4-2-1-3-7(8)5-6-9(10)22-14(11)21;/h1-15H;3-14H,1H2,2H3;1-6,19H;/b;15-4+;;.
What are the key properties of diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium?
diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium has a molecular weight of 1005.16 g/mol, XLogP of 10.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphorylbenzene;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene;samarium is sourced from PubChem (CID 177066038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).