tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate

C77H84DyF3N2O21P4S — CID 139188502

IUPACtetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate
SMILESCCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.O=S(=O)([O-])C(F)(F)F.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Dy+3]
InChIInChI=1S/4C19H21O3P.CHF3O3S.Dy.2NO3/c4*1-3-21-23(20,22-4-2)14-19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19;2-1(3,4)8(5,6)7;;2*2-1(3)4/h4*5-13H,3-4,14H2,1-2H3;(H,5,6,7);;;/q;;;;;+3;2*-1/p-1
InChIKeyPKPDYJXRXJNUFQ-UHFFFAOYSA-M
MW1748.97 g/mol
LogP22.61
Rot. Bonds24

About tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate

tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate (PubChem CID 139188502) has the molecular formula C77H84DyF3N2O21P4S and a molecular weight of 1748.97 g/mol. Its IUPAC name is tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate.

Molecular Properties

Compound Nametetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate
PubChem CID139188502
Molecular FormulaC77H84DyF3N2O21P4S
Molecular Weight1748.97 g/mol
Exact Mass1749.35
IUPAC Nametetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate
SMILESCCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.O=S(=O)([O-])C(F)(F)F.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Dy+3]
InChIInChI=1S/4C19H21O3P.CHF3O3S.Dy.2NO3/c4*1-3-21-23(20,22-4-2)14-19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19;2-1(3,4)8(5,6)7;;2*2-1(3)4/h4*5-13H,3-4,14H2,1-2H3;(H,5,6,7);;;/q;;;;;+3;2*-1/p-1
InChIKeyPKPDYJXRXJNUFQ-UHFFFAOYSA-M
XLogP22.61
TPSA331.72 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.97
LogP ≤ 522.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate?
The IUPAC name of tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate (CID 139188502) is tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate.
What is the SMILES notation for tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate?
The canonical SMILES for tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate is CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC.O=S(=O)([O-])C(F)(F)F.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Dy+3].
What is the InChIKey of tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate?
The InChIKey is PKPDYJXRXJNUFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/4C19H21O3P.CHF3O3S.Dy.2NO3/c4*1-3-21-23(20,22-4-2)14-19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19;2-1(3,4)8(5,6)7;;2*2-1(3)4/h4*5-13H,3-4,14H2,1-2H3;(H,5,6,7);;;/q;;;;;+3;2*-1/p-1.
What are the key properties of tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate?
tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate has a molecular weight of 1748.97 g/mol, XLogP of 22.61, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(9-(diethoxyphosphorylmethyl)anthracene);dysprosium(3+);trifluoromethanesulfonate;dinitrate is sourced from PubChem (CID 139188502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).