2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

C77H62F12N8O6P2+4 — CID 121289831

IUPAC2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1nc(-c2ccc(-c3cc[n+](CCC[n+]4ccc(-c5ccc(-c6cc(-c7ccc(-c8cc[n+](CCP(=O)(O)O)cc8)cc7)nc(-c7c(C)cc(C(F)(F)F)cc7C(F)(F)F)n6)cc5)cc4)cc3)cc2)cc(-c2ccc(-c3cc[n+](CCP(=O)(O)O)cc3)cc2)n1
InChIInChI=1S/C77H58F12N8O6P2/c1-48-42-62(74(78,79)80)44-64(76(84,85)86)70(48)72-90-66(46-68(92-72)60-16-8-52(9-17-60)56-24-34-96(35-25-56)38-40-104(98,99)100)58-12-4-50(5-13-58)54-20-30-94(31-21-54)28-3-29-95-32-22-55(23-33-95)51-6-14-59(15-7-51)67-47-69(61-18-10-53(11-19-61)57-26-36-97(37-27-57)39-41-105(101,102)103)93-73(91-67)71-49(2)43-63(75(81,82)83)45-65(71)77(87,88)89/h4-27,30-37,42-47H,3,28-29,38-41H2,1-2H3/p+4
InChIKeyZLOOJJDJSKENFM-UHFFFAOYSA-R
MW1485.32 g/mol
LogP17.22
Rot. Bonds20

About 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 121289831) has the molecular formula C77H62F12N8O6P2+4 and a molecular weight of 1485.32 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID121289831
Molecular FormulaC77H62F12N8O6P2+4
Molecular Weight1485.32 g/mol
Exact Mass1484.41
IUPAC Name2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1nc(-c2ccc(-c3cc[n+](CCC[n+]4ccc(-c5ccc(-c6cc(-c7ccc(-c8cc[n+](CCP(=O)(O)O)cc8)cc7)nc(-c7c(C)cc(C(F)(F)F)cc7C(F)(F)F)n6)cc5)cc4)cc3)cc2)cc(-c2ccc(-c3cc[n+](CCP(=O)(O)O)cc3)cc2)n1
InChIInChI=1S/C77H58F12N8O6P2/c1-48-42-62(74(78,79)80)44-64(76(84,85)86)70(48)72-90-66(46-68(92-72)60-16-8-52(9-17-60)56-24-34-96(35-25-56)38-40-104(98,99)100)58-12-4-50(5-13-58)54-20-30-94(31-21-54)28-3-29-95-32-22-55(23-33-95)51-6-14-59(15-7-51)67-47-69(61-18-10-53(11-19-61)57-26-36-97(37-27-57)39-41-105(101,102)103)93-73(91-67)71-49(2)43-63(75(81,82)83)45-65(71)77(87,88)89/h4-27,30-37,42-47H,3,28-29,38-41H2,1-2H3/p+4
InChIKeyZLOOJJDJSKENFM-UHFFFAOYSA-R
XLogP17.22
TPSA182.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.32
LogP ≤ 517.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 121289831) is 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1nc(-c2ccc(-c3cc[n+](CCC[n+]4ccc(-c5ccc(-c6cc(-c7ccc(-c8cc[n+](CCP(=O)(O)O)cc8)cc7)nc(-c7c(C)cc(C(F)(F)F)cc7C(F)(F)F)n6)cc5)cc4)cc3)cc2)cc(-c2ccc(-c3cc[n+](CCP(=O)(O)O)cc3)cc2)n1.
What is the InChIKey of 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is ZLOOJJDJSKENFM-UHFFFAOYSA-R. The full InChI is InChI=1S/C77H58F12N8O6P2/c1-48-42-62(74(78,79)80)44-64(76(84,85)86)70(48)72-90-66(46-68(92-72)60-16-8-52(9-17-60)56-24-34-96(35-25-56)38-40-104(98,99)100)58-12-4-50(5-13-58)54-20-30-94(31-21-54)28-3-29-95-32-22-55(23-33-95)51-6-14-59(15-7-51)67-47-69(61-18-10-53(11-19-61)57-26-36-97(37-27-57)39-41-105(101,102)103)93-73(91-67)71-49(2)43-63(75(81,82)83)45-65(71)77(87,88)89/h4-27,30-37,42-47H,3,28-29,38-41H2,1-2H3/p+4.
What are the key properties of 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 1485.32 g/mol, XLogP of 17.22, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-[3-[4-[4-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 121289831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).