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

C73H60F6N8O6P2+4 — CID 121289839

IUPAC2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCC[n+]6ccc(-c7ccc(-c8cc(-c9ccc(-c%10cc[n+](CCP(=O)(O)O)cc%10)cc9)nc(-c9ccc(C(F)(F)F)cc9)n8)cc7)cc6)cc5)cc4)nc(-c4ccc(C(F)(F)F)cc4)n3)cc2)cc1
InChIInChI=1S/C73H56F6N8O6P2/c74-72(75,76)64-22-18-62(19-23-64)70-80-66(48-68(82-70)60-14-6-52(7-15-60)56-30-40-86(41-31-56)44-46-94(88,89)90)58-10-2-50(3-11-58)54-26-36-84(37-27-54)34-1-35-85-38-28-55(29-39-85)51-4-12-59(13-5-51)67-49-69(83-71(81-67)63-20-24-65(25-21-63)73(77,78)79)61-16-8-53(9-17-61)57-32-42-87(43-33-57)45-47-95(91,92)93/h2-33,36-43,48-49H,1,34-35,44-47H2/p+4
InChIKeyGXKNYTOTVUWKBK-UHFFFAOYSA-R
MW1321.27 g/mol
LogP14.57
Rot. Bonds20

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

2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 121289839) has the molecular formula C73H60F6N8O6P2+4 and a molecular weight of 1321.27 g/mol. Its IUPAC name is 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID121289839
Molecular FormulaC73H60F6N8O6P2+4
Molecular Weight1321.27 g/mol
Exact Mass1320.40
IUPAC Name2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCC[n+]6ccc(-c7ccc(-c8cc(-c9ccc(-c%10cc[n+](CCP(=O)(O)O)cc%10)cc9)nc(-c9ccc(C(F)(F)F)cc9)n8)cc7)cc6)cc5)cc4)nc(-c4ccc(C(F)(F)F)cc4)n3)cc2)cc1
InChIInChI=1S/C73H56F6N8O6P2/c74-72(75,76)64-22-18-62(19-23-64)70-80-66(48-68(82-70)60-14-6-52(7-15-60)56-30-40-86(41-31-56)44-46-94(88,89)90)58-10-2-50(3-11-58)54-26-36-84(37-27-54)34-1-35-85-38-28-55(29-39-85)51-4-12-59(13-5-51)67-49-69(83-71(81-67)63-20-24-65(25-21-63)73(77,78)79)61-16-8-53(9-17-61)57-32-42-87(43-33-57)45-47-95(91,92)93/h2-33,36-43,48-49H,1,34-35,44-47H2/p+4
InChIKeyGXKNYTOTVUWKBK-UHFFFAOYSA-R
XLogP14.57
TPSA182.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001321.27
LogP ≤ 514.57
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-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)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-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 121289839) is 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is O=P(O)(O)CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCC[n+]6ccc(-c7ccc(-c8cc(-c9ccc(-c%10cc[n+](CCP(=O)(O)O)cc%10)cc9)nc(-c9ccc(C(F)(F)F)cc9)n8)cc7)cc6)cc5)cc4)nc(-c4ccc(C(F)(F)F)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is GXKNYTOTVUWKBK-UHFFFAOYSA-R. The full InChI is InChI=1S/C73H56F6N8O6P2/c74-72(75,76)64-22-18-62(19-23-64)70-80-66(48-68(82-70)60-14-6-52(7-15-60)56-30-40-86(41-31-56)44-46-94(88,89)90)58-10-2-50(3-11-58)54-26-36-84(37-27-54)34-1-35-85-38-28-55(29-39-85)51-4-12-59(13-5-51)67-49-69(83-71(81-67)63-20-24-65(25-21-63)73(77,78)79)61-16-8-53(9-17-61)57-32-42-87(43-33-57)45-47-95(91,92)93/h2-33,36-43,48-49H,1,34-35,44-47H2/p+4.
What are the key properties of 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 1321.27 g/mol, XLogP of 14.57, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[4-[1-[3-[4-[4-[6-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 121289839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).