bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol

C280H283F4Ir3N9O20-6 — CID 162276588

About bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol

bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol (PubChem CID 162276588) has the molecular formula C280H283F4Ir3N9O20-6 and a molecular weight of 4747.03 g/mol. Its IUPAC name is bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol.

Molecular Properties

• Compound Name: bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol
• PubChem CID: 162276588
• Molecular Formula: C280H283F4Ir3N9O20-6
• Molecular Weight: 4747.03 g/mol
• Exact Mass: 4746.03
• IUPAC Name: bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol
• SMILES: C=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.C=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.C=COCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=CC(C)O.O=C(O)c1ccccn1.O=C1C=CC(=O)N1CCCCCCCCCc1ccc(/C=C/c2ccc(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cccc5)c4)cc3)cc2)cc1.O=C1C=CC(=O)N1CCCCCCCCCc1ccc(/C=C/c2ccc(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cccc5)c4)cc3)cc2)cc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C48H45N2O2.2C47H46F2NO3.2C34H32NO2.C11H22O2.C6H5NO2.C5H10O2.3Ir/c2*51-47-32-33-48(52)50(47)36-10-5-3-1-2-4-7-11-38-14-16-39(17-15-38)18-19-40-20-22-41(23-21-40)24-25-42-26-28-43(29-27-42)30-31-44-34-35-49-46(37-44)45-12-8-6-9-13-45;2*1-6-46(51)53-29-11-9-7-8-10-28-52-41-22-19-39(20-23-41)47-34(4)32(2)42(33(3)35(47)5)24-18-37-14-12-36(13-15-37)16-17-38-26-27-50-45(30-38)43-25-21-40(48)31-44(43)49;2*1-2-36-25-7-4-8-26-37-33-21-19-30(20-22-33)16-15-28-11-13-29(14-12-28)17-18-31-23-24-35-34(27-31)32-9-5-3-6-10-32;1-10(2,3)8(12)7-9(13)11(4,5)6;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;/h2*6,8-9,12,14-35,37H,1-5,7,10-11,36H2;2*6,12-24,26-27,30-31H,1,7-11,28-29H2,2-5H3;2*2-3,5-6,9,11-24,27H,1,4,7-8,25-26H2;7-8,12-13H,1-6H3;1-4H,(H,8,9);3-4,6-7H,1-2H3;;;/q6*-1;;;;;;/b2*19-18+,25-24+,31-30+;2*17-16+,24-18+;2*16-15+,18-17+
• InChIKey: KWDLFNVVGLNYSH-DGONXPOHSA-N
• XLogP: 68.45
• TPSA: 391.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 95
• Heavy Atoms: 316
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4747.03
LogP ≤ 5	68.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol?

The IUPAC name of bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol (CID 162276588) is bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol.

What is the SMILES notation for bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol?

The canonical SMILES for bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol is C=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.C=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.C=COCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.C=COCCCCCOc1ccc(/C=C/c2ccc(/C=C/c3ccnc(-c4[c-]cccc4)c3)cc2)cc1.CC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=CC(C)O.O=C(O)c1ccccn1.O=C1C=CC(=O)N1CCCCCCCCCc1ccc(/C=C/c2ccc(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cccc5)c4)cc3)cc2)cc1.O=C1C=CC(=O)N1CCCCCCCCCc1ccc(/C=C/c2ccc(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cccc5)c4)cc3)cc2)cc1.[Ir].[Ir].[Ir].

What is the InChIKey of bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol?

The InChIKey is KWDLFNVVGLNYSH-DGONXPOHSA-N. The full InChI is InChI=1S/2C48H45N2O2.2C47H46F2NO3.2C34H32NO2.C11H22O2.C6H5NO2.C5H10O2.3Ir/c2*51-47-32-33-48(52)50(47)36-10-5-3-1-2-4-7-11-38-14-16-39(17-15-38)18-19-40-20-22-41(23-21-40)24-25-42-26-28-43(29-27-42)30-31-44-34-35-49-46(37-44)45-12-8-6-9-13-45;2*1-6-46(51)53-29-11-9-7-8-10-28-52-41-22-19-39(20-23-41)47-34(4)32(2)42(33(3)35(47)5)24-18-37-14-12-36(13-15-37)16-17-38-26-27-50-45(30-38)43-25-21-40(48)31-44(43)49;2*1-2-36-25-7-4-8-26-37-33-21-19-30(20-22-33)16-15-28-11-13-29(14-12-28)17-18-31-23-24-35-34(27-31)32-9-5-3-6-10-32;1-10(2,3)8(12)7-9(13)11(4,5)6;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;/h2*6,8-9,12,14-35,37H,1-5,7,10-11,36H2;2*6,12-24,26-27,30-31H,1,7-11,28-29H2,2-5H3;2*2-3,5-6,9,11-24,27H,1,4,7-8,25-26H2;7-8,12-13H,1-6H3;1-4H,(H,8,9);3-4,6-7H,1-2H3;;;/q6*-1;;;;;;/b2*19-18+,25-24+,31-30+;2*17-16+,24-18+;2*16-15+,18-17+;;;;;;.

What are the key properties of bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol?

bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol has a molecular weight of 4747.03 g/mol, XLogP of 68.45, 95 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);tris(iridium);pent-2-ene-2,4-diol;bis(1-[9-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(2-phenyl-4-pyridinyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]nonyl]pyrrole-2,5-dione);pyridine-2-carboxylic acid;2,2,6,6-tetramethylhept-3-ene-3,5-diol is sourced from PubChem (CID 162276588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).