[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole

C189H184B4F18N8O6 — CID 157218727

About [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole

[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole (PubChem CID 157218727) has the molecular formula C189H184B4F18N8O6 and a molecular weight of 3048.81 g/mol. Its IUPAC name is [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole.

Molecular Properties

• Compound Name: [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole
• PubChem CID: 157218727
• Molecular Formula: C189H184B4F18N8O6
• Molecular Weight: 3048.81 g/mol
• Exact Mass: 3047.44
• IUPAC Name: [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole
• SMILES: C/C(=C1/N=C(c2ccc(C)cc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(F)OCC(F)(F)CC(F)(F)F.C/C(=C1/N=C(c2ccc(C)cc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)C(F)(F)F)c1ccccc1.C/C(=C1/N=C(c2ccc(C)cc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B1OCC(F)(F)C(F)(F)CO1.C/C(=C1/N=C(c2ccc(C)cc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B1Oc2cc(C(F)(F)F)cc(C)c2O1
• InChI: InChI=1S/C50H48BF5N2O.C49H46BF3N2O2.C45H45BF6N2O.C45H45BF4N2O2/c1-32-18-20-36(21-19-32)45-41-17-13-12-16-40(41)44(57-45)33(2)46-42(34-22-26-37(27-23-34)47(3,4)5)30-43(35-24-28-38(29-25-35)48(6,7)8)58(46)51(39-14-10-9-11-15-39)59-31-49(52,53)50(54,55)56;1-29-14-16-34(17-15-29)44-39-13-11-10-12-38(39)43(54-44)31(3)45-40(32-18-22-35(23-19-32)47(4,5)6)28-41(33-20-24-36(25-21-33)48(7,8)9)55(45)50-56-42-27-37(49(51,52)53)26-30(2)46(42)57-50;1-28-13-15-32(16-14-28)40-36-12-10-9-11-35(36)39(53-40)29(2)41-37(30-17-21-33(22-18-30)42(3,4)5)25-38(31-19-23-34(24-20-31)43(6,7)8)54(41)46(52)55-27-44(47,48)26-45(49,50)51;1-28-13-15-32(16-14-28)40-36-12-10-9-11-35(36)39(51-40)29(2)41-37(30-17-21-33(22-18-30)42(3,4)5)25-38(31-19-23-34(24-20-31)43(6,7)8)52(41)46-53-26-44(47,48)45(49,50)27-54-46/h9-30H,31H2,1-8H3;10-28H,1-9H3;9-25H,26-27H2,1-8H3;9-25H,26-27H2,1-8H3/b44-33-;43-31-;2*39-29-
• InChIKey: ASSNWAJECWYOLK-XSGJOBRLSA-N
• XLogP: 50.51
• TPSA: 124.54 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3048.81
LogP ≤ 5	50.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole?

The IUPAC name of [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole (CID 157218727) is [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole.

What is the SMILES notation for [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole?

The canonical SMILES for [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole is C/C(=C1/N=C(c2ccc(C)cc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(F)OCC(F)(F)CC(F)(F)F.C/C(=C1/N=C(c2ccc(C)cc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(OCC(F)(F)C(F)(F)F)c1ccccc1.C/C(=C1/N=C(c2ccc(C)cc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B1OCC(F)(F)C(F)(F)CO1.C/C(=C1/N=C(c2ccc(C)cc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B1Oc2cc(C(F)(F)F)cc(C)c2O1.

What is the InChIKey of [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole?

The InChIKey is ASSNWAJECWYOLK-XSGJOBRLSA-N. The full InChI is InChI=1S/C50H48BF5N2O.C49H46BF3N2O2.C45H45BF6N2O.C45H45BF4N2O2/c1-32-18-20-36(21-19-32)45-41-17-13-12-16-40(41)44(57-45)33(2)46-42(34-22-26-37(27-23-34)47(3,4)5)30-43(35-24-28-38(29-25-35)48(6,7)8)58(46)51(39-14-10-9-11-15-39)59-31-49(52,53)50(54,55)56;1-29-14-16-34(17-15-29)44-39-13-11-10-12-38(39)43(54-44)31(3)45-40(32-18-22-35(23-19-32)47(4,5)6)28-41(33-20-24-36(25-21-33)48(7,8)9)55(45)50-56-42-27-37(49(51,52)53)26-30(2)46(42)57-50;1-28-13-15-32(16-14-28)40-36-12-10-9-11-35(36)39(53-40)29(2)41-37(30-17-21-33(22-18-30)42(3,4)5)25-38(31-19-23-34(24-20-31)43(6,7)8)54(41)46(52)55-27-44(47,48)26-45(49,50)51;1-28-13-15-32(16-14-28)40-36-12-10-9-11-35(36)39(51-40)29(2)41-37(30-17-21-33(22-18-30)42(3,4)5)25-38(31-19-23-34(24-20-31)43(6,7)8)52(41)46-53-26-44(47,48)45(49,50)27-54-46/h9-30H,31H2,1-8H3;10-28H,1-9H3;9-25H,26-27H2,1-8H3;9-25H,26-27H2,1-8H3/b44-33-;43-31-;2*39-29-.

What are the key properties of [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole?

[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole has a molecular weight of 3048.81 g/mol, XLogP of 50.51, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-fluoro-(2,2,4,4,4-pentafluorobutoxy)borane;[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-[3-(4-methylphenyl)isoindol-1-ylidene]ethyl]pyrrol-1-yl]-(2,2,3,3,3-pentafluoropropoxy)-phenylborane;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-[4-methyl-6-(trifluoromethyl)-1,3,2-benzodioxaborol-2-yl]pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole;(1Z)-1-[1-[3,5-bis(4-tert-butylphenyl)-1-(5,5,6,6-tetrafluoro-1,3,2-dioxaborepan-2-yl)pyrrol-2-yl]ethylidene]-3-(4-methylphenyl)isoindole is sourced from PubChem (CID 157218727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).