[4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane

C228H162B8F38S4 — CID 158136904

IUPAC[4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)c1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(C(C)(C)C)c(F)c3F)cc42)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc42)cc1.Cc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc42)c2c(C)cc(C)cc2C)c(C)c1.Fc1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc42)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C64H64B2S.C60H56B2S.C56H30B2F18S.C48H12B2F20S/c1-61(2,3)41-20-28-45(29-21-41)65(46-30-22-42(23-31-46)62(4,5)6)49-36-37-52-56-39-54-50-16-13-14-17-51(50)57(40-55(54)53-18-15-19-58(60(53)56)67-59(52)38-49)66(47-32-24-43(25-33-47)63(7,8)9)48-34-26-44(27-35-48)64(10,11)12;1-33-22-37(5)57(38(6)23-33)61(58-39(7)24-34(2)25-40(58)8)45-20-21-48-52-31-50-46-16-13-14-17-47(46)53(32-51(50)49-18-15-19-54(56(49)52)63-55(48)30-45)62(59-41(9)26-35(3)27-42(59)10)60-43(11)28-36(4)29-44(60)12;1-55(2,3)31-37(59)41(63)33(42(64)38(31)60)57(34-45(67)49(71)53(75)50(72)46(34)68)19-14-15-22-26-17-24-20-10-7-8-11-21(20)27(18-25(24)23-12-9-13-28(30(23)26)77-29(22)16-19)58(36-47(69)51(73)54(76)52(74)48(36)70)35-43(65)39(61)32(56(4,5)6)40(62)44(35)66;51-29-25(30(52)38(60)45(67)37(29)59)49(26-31(53)39(61)46(68)40(62)32(26)54)13-8-9-16-20-11-18-14-4-1-2-5-15(14)21(12-19(18)17-6-3-7-22(24(17)20)71-23(16)10-13)50(27-33(55)41(63)47(69)42(64)34(27)56)28-35(57)43(65)48(70)44(66)36(28)58/h13-40H,1-12H3;13-32H,1-12H3;7-18H,1-6H3;1-12H
InChIKeyFTLKNRSJWDMIKZ-UHFFFAOYSA-N
MW3838.49 g/mol
LogP50.01
Rot. Bonds24

About [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane

[4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 158136904) has the molecular formula C228H162B8F38S4 and a molecular weight of 3838.49 g/mol. Its IUPAC name is [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name[4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID158136904
Molecular FormulaC228H162B8F38S4
Molecular Weight3838.49 g/mol
Exact Mass3837.17
IUPAC Name[4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)c1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(C(C)(C)C)c(F)c3F)cc42)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc42)cc1.Cc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc42)c2c(C)cc(C)cc2C)c(C)c1.Fc1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc42)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C64H64B2S.C60H56B2S.C56H30B2F18S.C48H12B2F20S/c1-61(2,3)41-20-28-45(29-21-41)65(46-30-22-42(23-31-46)62(4,5)6)49-36-37-52-56-39-54-50-16-13-14-17-51(50)57(40-55(54)53-18-15-19-58(60(53)56)67-59(52)38-49)66(47-32-24-43(25-33-47)63(7,8)9)48-34-26-44(27-35-48)64(10,11)12;1-33-22-37(5)57(38(6)23-33)61(58-39(7)24-34(2)25-40(58)8)45-20-21-48-52-31-50-46-16-13-14-17-47(46)53(32-51(50)49-18-15-19-54(56(49)52)63-55(48)30-45)62(59-41(9)26-35(3)27-42(59)10)60-43(11)28-36(4)29-44(60)12;1-55(2,3)31-37(59)41(63)33(42(64)38(31)60)57(34-45(67)49(71)53(75)50(72)46(34)68)19-14-15-22-26-17-24-20-10-7-8-11-21(20)27(18-25(24)23-12-9-13-28(30(23)26)77-29(22)16-19)58(36-47(69)51(73)54(76)52(74)48(36)70)35-43(65)39(61)32(56(4,5)6)40(62)44(35)66;51-29-25(30(52)38(60)45(67)37(29)59)49(26-31(53)39(61)46(68)40(62)32(26)54)13-8-9-16-20-11-18-14-4-1-2-5-15(14)21(12-19(18)17-6-3-7-22(24(17)20)71-23(16)10-13)50(27-33(55)41(63)47(69)42(64)34(27)56)28-35(57)43(65)48(70)44(66)36(28)58/h13-40H,1-12H3;13-32H,1-12H3;7-18H,1-6H3;1-12H
InChIKeyFTLKNRSJWDMIKZ-UHFFFAOYSA-N
XLogP50.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms278
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003838.49
LogP ≤ 550.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane (CID 158136904) is [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane is CC(C)(C)c1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(C(C)(C)C)c(F)c3F)cc42)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc42)cc1.Cc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc42)c2c(C)cc(C)cc2C)c(C)c1.Fc1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2c3ccccc3c(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc42)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is FTLKNRSJWDMIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64B2S.C60H56B2S.C56H30B2F18S.C48H12B2F20S/c1-61(2,3)41-20-28-45(29-21-41)65(46-30-22-42(23-31-46)62(4,5)6)49-36-37-52-56-39-54-50-16-13-14-17-51(50)57(40-55(54)53-18-15-19-58(60(53)56)67-59(52)38-49)66(47-32-24-43(25-33-47)63(7,8)9)48-34-26-44(27-35-48)64(10,11)12;1-33-22-37(5)57(38(6)23-33)61(58-39(7)24-34(2)25-40(58)8)45-20-21-48-52-31-50-46-16-13-14-17-47(46)53(32-51(50)49-18-15-19-54(56(49)52)63-55(48)30-45)62(59-41(9)26-35(3)27-42(59)10)60-43(11)28-36(4)29-44(60)12;1-55(2,3)31-37(59)41(63)33(42(64)38(31)60)57(34-45(67)49(71)53(75)50(72)46(34)68)19-14-15-22-26-17-24-20-10-7-8-11-21(20)27(18-25(24)23-12-9-13-28(30(23)26)77-29(22)16-19)58(36-47(69)51(73)54(76)52(74)48(36)70)35-43(65)39(61)32(56(4,5)6)40(62)44(35)66;51-29-25(30(52)38(60)45(67)37(29)59)49(26-31(53)39(61)46(68)40(62)32(26)54)13-8-9-16-20-11-18-14-4-1-2-5-15(14)21(12-19(18)17-6-3-7-22(24(17)20)71-23(16)10-13)50(27-33(55)41(63)47(69)42(64)34(27)56)28-35(57)43(65)48(70)44(66)36(28)58/h13-40H,1-12H3;13-32H,1-12H3;7-18H,1-6H3;1-12H.
What are the key properties of [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane?
[4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 3838.49 g/mol, XLogP of 50.01, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 158136904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).