[5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane

C212H154B8F38S4 — CID 157451607

IUPAC[5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)c1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(C(C)(C)C)c(F)c3F)cc24)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-3cc2ccc(B(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)cc1.Cc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc24)c2c(C)cc(C)cc2C)c(C)c1.Fc1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc24)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C60H62B2S.C56H54B2S.C52H28B2F18S.C44H10B2F20S/c1-57(2,3)40-17-26-44(27-18-40)61(45-28-19-41(20-29-45)58(4,5)6)48-25-16-39-36-53-50-35-34-49(38-55(50)63-54-15-13-14-51(56(53)54)52(39)37-48)62(46-30-21-42(22-31-46)59(7,8)9)47-32-23-43(24-33-47)60(10,11)12;1-31-20-35(5)53(36(6)21-31)57(54-37(7)22-32(2)23-38(54)8)44-17-16-43-28-49-46-19-18-45(30-51(46)59-50-15-13-14-47(52(49)50)48(43)29-44)58(55-39(9)24-33(3)25-40(55)10)56-41(11)26-34(4)27-42(56)12;1-51(2,3)27-33(55)37(59)29(38(60)34(27)56)53(31-41(63)45(67)49(71)46(68)42(31)64)18-11-10-17-14-23-20-13-12-19(16-25(20)73-24-9-7-8-21(26(23)24)22(17)15-18)54(32-43(65)47(69)50(72)48(70)44(32)66)30-39(61)35(57)28(52(4,5)6)36(58)40(30)62;47-25-21(26(48)34(56)41(63)33(25)55)45(22-27(49)35(57)42(64)36(58)28(22)50)12-5-4-11-8-17-14-7-6-13(10-19(14)67-18-3-1-2-15(20(17)18)16(11)9-12)46(23-29(51)37(59)43(65)38(60)30(23)52)24-31(53)39(61)44(66)40(62)32(24)54/h13-38H,1-12H3;13-30H,1-12H3;7-16H,1-6H3;1-10H
InChIKeyBSWDAFVCHLWXKK-UHFFFAOYSA-N
MW3638.25 g/mol
LogP45.40
Rot. Bonds24

About [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane

[5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 157451607) has the molecular formula C212H154B8F38S4 and a molecular weight of 3638.25 g/mol. Its IUPAC name is [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name[5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID157451607
Molecular FormulaC212H154B8F38S4
Molecular Weight3638.25 g/mol
Exact Mass3637.11
IUPAC Name[5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)c1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(C(C)(C)C)c(F)c3F)cc24)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-3cc2ccc(B(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)cc1.Cc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc24)c2c(C)cc(C)cc2C)c(C)c1.Fc1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc24)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C60H62B2S.C56H54B2S.C52H28B2F18S.C44H10B2F20S/c1-57(2,3)40-17-26-44(27-18-40)61(45-28-19-41(20-29-45)58(4,5)6)48-25-16-39-36-53-50-35-34-49(38-55(50)63-54-15-13-14-51(56(53)54)52(39)37-48)62(46-30-21-42(22-31-46)59(7,8)9)47-32-23-43(24-33-47)60(10,11)12;1-31-20-35(5)53(36(6)21-31)57(54-37(7)22-32(2)23-38(54)8)44-17-16-43-28-49-46-19-18-45(30-51(46)59-50-15-13-14-47(52(49)50)48(43)29-44)58(55-39(9)24-33(3)25-40(55)10)56-41(11)26-34(4)27-42(56)12;1-51(2,3)27-33(55)37(59)29(38(60)34(27)56)53(31-41(63)45(67)49(71)46(68)42(31)64)18-11-10-17-14-23-20-13-12-19(16-25(20)73-24-9-7-8-21(26(23)24)22(17)15-18)54(32-43(65)47(69)50(72)48(70)44(32)66)30-39(61)35(57)28(52(4,5)6)36(58)40(30)62;47-25-21(26(48)34(56)41(63)33(25)55)45(22-27(49)35(57)42(64)36(58)28(22)50)12-5-4-11-8-17-14-7-6-13(10-19(14)67-18-3-1-2-15(20(17)18)16(11)9-12)46(23-29(51)37(59)43(65)38(60)30(23)52)24-31(53)39(61)44(66)40(62)32(24)54/h13-38H,1-12H3;13-30H,1-12H3;7-16H,1-6H3;1-10H
InChIKeyBSWDAFVCHLWXKK-UHFFFAOYSA-N
XLogP45.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms262
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003638.25
LogP ≤ 545.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane (CID 157451607) is [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane is CC(C)(C)c1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(C(C)(C)C)c(F)c3F)cc24)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-3cc2ccc(B(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)cc1.Cc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc24)c2c(C)cc(C)cc2C)c(C)c1.Fc1c(F)c(F)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc24)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is BSWDAFVCHLWXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62B2S.C56H54B2S.C52H28B2F18S.C44H10B2F20S/c1-57(2,3)40-17-26-44(27-18-40)61(45-28-19-41(20-29-45)58(4,5)6)48-25-16-39-36-53-50-35-34-49(38-55(50)63-54-15-13-14-51(56(53)54)52(39)37-48)62(46-30-21-42(22-31-46)59(7,8)9)47-32-23-43(24-33-47)60(10,11)12;1-31-20-35(5)53(36(6)21-31)57(54-37(7)22-32(2)23-38(54)8)44-17-16-43-28-49-46-19-18-45(30-51(46)59-50-15-13-14-47(52(49)50)48(43)29-44)58(55-39(9)24-33(3)25-40(55)10)56-41(11)26-34(4)27-42(56)12;1-51(2,3)27-33(55)37(59)29(38(60)34(27)56)53(31-41(63)45(67)49(71)46(68)42(31)64)18-11-10-17-14-23-20-13-12-19(16-25(20)73-24-9-7-8-21(26(23)24)22(17)15-18)54(32-43(65)47(69)50(72)48(70)44(32)66)30-39(61)35(57)28(52(4,5)6)36(58)40(30)62;47-25-21(26(48)34(56)41(63)33(25)55)45(22-27(49)35(57)42(64)36(58)28(22)50)12-5-4-11-8-17-14-7-6-13(10-19(14)67-18-3-1-2-15(20(17)18)16(11)9-12)46(23-29(51)37(59)43(65)38(60)30(23)52)24-31(53)39(61)44(66)40(62)32(24)54/h13-38H,1-12H3;13-30H,1-12H3;7-16H,1-6H3;1-10H.
What are the key properties of [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane?
[5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 3638.25 g/mol, XLogP of 45.40, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis(4-tert-butylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 157451607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).