tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium

C122H108F8Ir3N11O6PtS2-12 — CID 157225313

IUPACtetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([OH2+])c1ccccn1.[H]/[O+]=C(\C)CC(C)=O.[H]/[O+]=C(\C)CC(C)=O.[Ir-3].[Ir-3].[Ir-3].[Pt+2].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C36H44N4.2C13H8NS.4C11H6F2N.C6H5NO2.2C5H8O2.3Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h17-20H,9-16H2,1-8H3;2*1-6,8-9H;4*1-4,6-7H;1-4H,(H,8,9);2*3H2,1-2H3;;;;/q-2;6*-1;;;;3*-3;+2/p+3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;
InChIKeyVUHSGSXTSXTUFH-JHYFZQGDSA-Q
MW2812.12 g/mol
LogP29.12
Rot. Bonds19

About tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium

tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium (PubChem CID 157225313) has the molecular formula C122H108F8Ir3N11O6PtS2-12 and a molecular weight of 2812.12 g/mol. Its IUPAC name is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium.

Molecular Properties

Compound Nametetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium
PubChem CID157225313
Molecular FormulaC122H108F8Ir3N11O6PtS2-12
Molecular Weight2812.12 g/mol
Exact Mass2812.64
IUPAC Nametetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([OH2+])c1ccccn1.[H]/[O+]=C(\C)CC(C)=O.[H]/[O+]=C(\C)CC(C)=O.[Ir-3].[Ir-3].[Ir-3].[Pt+2].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C36H44N4.2C13H8NS.4C11H6F2N.C6H5NO2.2C5H8O2.3Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h17-20H,9-16H2,1-8H3;2*1-6,8-9H;4*1-4,6-7H;1-4H,(H,8,9);2*3H2,1-2H3;;;;/q-2;6*-1;;;;3*-3;+2/p+3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;
InChIKeyVUHSGSXTSXTUFH-JHYFZQGDSA-Q
XLogP29.12
TPSA261.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002812.12
LogP ≤ 529.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium?
The IUPAC name of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium (CID 157225313) is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium.
What is the SMILES notation for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium?
The canonical SMILES for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium is CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C([OH2+])c1ccccn1.[H]/[O+]=C(\C)CC(C)=O.[H]/[O+]=C(\C)CC(C)=O.[Ir-3].[Ir-3].[Ir-3].[Pt+2].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium?
The InChIKey is VUHSGSXTSXTUFH-JHYFZQGDSA-Q. The full InChI is InChI=1S/C36H44N4.2C13H8NS.4C11H6F2N.C6H5NO2.2C5H8O2.3Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h17-20H,9-16H2,1-8H3;2*1-6,8-9H;4*1-4,6-7H;1-4H,(H,8,9);2*3H2,1-2H3;;;;/q-2;6*-1;;;;3*-3;+2/p+3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;.
What are the key properties of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium?
tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium has a molecular weight of 2812.12 g/mol, XLogP of 29.12, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3-));2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(4-oxopentan-2-ylideneoxidanium);bis(2-phenyl-1,3-benzothiazole);platinum(2+);pyridine-2-carbonyloxidanium is sourced from PubChem (CID 157225313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).