[4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide

C167H91B3F69I3 — CID 165086194

About [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide

[4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide (PubChem CID 165086194) has the molecular formula C167H91B3F69I3 and a molecular weight of 3821.57 g/mol. Its IUPAC name is [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide
• PubChem CID: 165086194
• Molecular Formula: C167H91B3F69I3
• Molecular Weight: 3821.57 g/mol
• Exact Mass: 3820.34
• IUPAC Name: [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide
• SMILES: Cc1c(F)c(F)c([B-](c2c(F)c(F)c(-c3cc(-c4ccc5c(c4)CC5)cc(-c4ccc5c(c4)CC5)c3)c(F)c2F)(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C(F)(F)F)c(F)c2F)(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.Cc1ccc([I+]c2ccc(C(C)C)cc2)cc1.Cc1ccc([I+]c2ccc(C(C)C)cc2)cc1.Cc1ccc([I+]c2ccc(C(C)C)cc2)cc1.Fc1c(F)c([B-](c2c(F)c(F)c(-c3ccc4c(c3)CC4)c(F)c2F)(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c(F)c1-c1ccc2c(c1)CC2
• InChI: InChI=1S/C49H20BF22.C42H14BF22.C28H3BF25.3C16H18I/c1-15-32(51)40(59)28(41(60)33(15)52)50(30-44(63)36(55)26(48(67,68)69)37(56)45(30)64,31-46(65)38(57)27(49(70,71)72)39(58)47(31)66)29-42(61)34(53)25(35(54)43(29)62)24-13-22(20-8-4-16-2-6-18(16)10-20)12-23(14-24)21-9-5-17-3-7-19(17)11-21;44-25-17(15-7-3-11-1-5-13(11)9-15)26(45)34(53)21(33(25)52)43(23-37(56)29(48)19(41(60,61)62)30(49)38(23)57,24-39(58)31(50)20(42(63,64)65)32(51)40(24)59)22-35(54)27(46)18(28(47)36(22)55)16-8-4-12-2-6-14(12)10-16;1-2-10(30)18(38)6(19(39)11(2)31)29(7-20(40)12(32)3(26(46,47)48)13(33)21(7)41,8-22(42)14(34)4(27(49,50)51)15(35)23(8)43)9-24(44)16(36)5(28(52,53)54)17(37)25(9)45;3*1-12(2)14-6-10-16(11-7-14)17-15-8-4-13(3)5-9-15/h4-5,8-14H,2-3,6-7H2,1H3;3-4,7-10H,1-2,5-6H2;1H3;3*4-12H,1-3H3/q3*-1;3*+1
• InChIKey: VYFPPCZWQIPWSX-UHFFFAOYSA-N
• XLogP: 36.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 26
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3821.57
LogP ≤ 5	36.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide?

The IUPAC name of [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide (CID 165086194) is [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide is Cc1c(F)c(F)c([B-](c2c(F)c(F)c(-c3cc(-c4ccc5c(c4)CC5)cc(-c4ccc5c(c4)CC5)c3)c(F)c2F)(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C(F)(F)F)c(F)c2F)(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.Cc1ccc([I+]c2ccc(C(C)C)cc2)cc1.Cc1ccc([I+]c2ccc(C(C)C)cc2)cc1.Cc1ccc([I+]c2ccc(C(C)C)cc2)cc1.Fc1c(F)c([B-](c2c(F)c(F)c(-c3ccc4c(c3)CC4)c(F)c2F)(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c(F)c1-c1ccc2c(c1)CC2.

What is the InChIKey of [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide?

The InChIKey is VYFPPCZWQIPWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H20BF22.C42H14BF22.C28H3BF25.3C16H18I/c1-15-32(51)40(59)28(41(60)33(15)52)50(30-44(63)36(55)26(48(67,68)69)37(56)45(30)64,31-46(65)38(57)27(49(70,71)72)39(58)47(31)66)29-42(61)34(53)25(35(54)43(29)62)24-13-22(20-8-4-16-2-6-18(16)10-20)12-23(14-24)21-9-5-17-3-7-19(17)11-21;44-25-17(15-7-3-11-1-5-13(11)9-15)26(45)34(53)21(33(25)52)43(23-37(56)29(48)19(41(60,61)62)30(49)38(23)57,24-39(58)31(50)20(42(63,64)65)32(51)40(24)59)22-35(54)27(46)18(28(47)36(22)55)16-8-4-12-2-6-14(12)10-16;1-2-10(30)18(38)6(19(39)11(2)31)29(7-20(40)12(32)3(26(46,47)48)13(33)21(7)41,8-22(42)14(34)4(27(49,50)51)15(35)23(8)43)9-24(44)16(36)5(28(52,53)54)17(37)25(9)45;3*1-12(2)14-6-10-16(11-7-14)17-15-8-4-13(3)5-9-15/h4-5,8-14H,2-3,6-7H2,1H3;3-4,7-10H,1-2,5-6H2;1H3;3*4-12H,1-3H3/q3*-1;3*+1.

What are the key properties of [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide?

[4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide has a molecular weight of 3821.57 g/mol, XLogP of 36.09, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,5-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2,3,5,6-tetrafluorophenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3,5,6-tetrafluorophenyl]-bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide;tris((4-methylphenyl)-(4-propan-2-ylphenyl)iodanium);(2,3,5,6-tetrafluoro-4-methylphenyl)-tris[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 165086194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).