4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene

C278H310B6N12S — CID 165043925

IUPAC4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc(C(C)(C)C)cc4N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)c4sccc4c23)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cccc2c43)cc1.Cc1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(C)cc(c31)N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C57H67BN2.C52H61BN2S.C47H55BN2.2C44H49BN2.C34H29BN2/c1-36-31-50-52-51(32-36)60(47-28-23-40(55(8,9)10)33-44(47)37-17-19-38(20-18-37)53(2,3)4)49-30-25-42(57(14,15)16)35-46(49)58(52)45-34-41(56(11,12)13)24-29-48(45)59(50)43-26-21-39(22-27-43)54(5,6)7;1-48(2,3)32-16-21-36(22-17-32)54-41-28-34(50(7,8)9)20-25-40(41)53-45-38-26-27-56-47(38)39(52(13,14)15)31-44(45)55(37-23-18-33(19-24-37)49(4,5)6)43-30-35(51(10,11)12)29-42(54)46(43)53;1-30-26-41-43-42(27-30)50(36-22-16-32(17-23-36)45(5,6)7)40-25-19-34(47(11,12)13)29-38(40)48(43)37-28-33(46(8,9)10)18-24-39(37)49(41)35-20-14-31(15-21-35)44(2,3)4;1-28-12-22-37-35(24-28)45-36-27-32(44(9,10)11)17-23-38(36)47(34-20-15-31(16-21-34)43(6,7)8)40-26-29(2)25-39(41(40)45)46(37)33-18-13-30(14-19-33)42(3,4)5;1-28-12-18-33(19-13-28)46-37-22-16-31(43(6,7)8)26-35(37)45-36-27-32(44(9,10)11)17-23-38(36)47(40-25-29(2)24-39(46)41(40)45)34-20-14-30(15-21-34)42(3,4)5;1-22-8-14-26(15-9-22)36-30-18-12-24(3)20-28(30)35-29-21-25(4)13-19-31(29)37(27-16-10-23(2)11-17-27)33-7-5-6-32(36)34(33)35/h17-35H,1-16H3;16-31H,1-15H3;14-29H,1-13H3;2*12-27H,1-11H3;5-21H,1-4H3
InChIKeyOOSYOEHWSLWEDF-UHFFFAOYSA-N
MW3916.56 g/mol
LogP66.53
Rot. Bonds13

About 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene

4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene (PubChem CID 165043925) has the molecular formula C278H310B6N12S and a molecular weight of 3916.56 g/mol. Its IUPAC name is 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene.

Molecular Properties

Compound Name4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene
PubChem CID165043925
Molecular FormulaC278H310B6N12S
Molecular Weight3916.56 g/mol
Exact Mass3914.49
IUPAC Name4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc(C(C)(C)C)cc4N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)c4sccc4c23)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cccc2c43)cc1.Cc1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(C)cc(c31)N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C57H67BN2.C52H61BN2S.C47H55BN2.2C44H49BN2.C34H29BN2/c1-36-31-50-52-51(32-36)60(47-28-23-40(55(8,9)10)33-44(47)37-17-19-38(20-18-37)53(2,3)4)49-30-25-42(57(14,15)16)35-46(49)58(52)45-34-41(56(11,12)13)24-29-48(45)59(50)43-26-21-39(22-27-43)54(5,6)7;1-48(2,3)32-16-21-36(22-17-32)54-41-28-34(50(7,8)9)20-25-40(41)53-45-38-26-27-56-47(38)39(52(13,14)15)31-44(45)55(37-23-18-33(19-24-37)49(4,5)6)43-30-35(51(10,11)12)29-42(54)46(43)53;1-30-26-41-43-42(27-30)50(36-22-16-32(17-23-36)45(5,6)7)40-25-19-34(47(11,12)13)29-38(40)48(43)37-28-33(46(8,9)10)18-24-39(37)49(41)35-20-14-31(15-21-35)44(2,3)4;1-28-12-22-37-35(24-28)45-36-27-32(44(9,10)11)17-23-38(36)47(34-20-15-31(16-21-34)43(6,7)8)40-26-29(2)25-39(41(40)45)46(37)33-18-13-30(14-19-33)42(3,4)5;1-28-12-18-33(19-13-28)46-37-22-16-31(43(6,7)8)26-35(37)45-36-27-32(44(9,10)11)17-23-38(36)47(40-25-29(2)24-39(46)41(40)45)34-20-14-30(15-21-34)42(3,4)5;1-22-8-14-26(15-9-22)36-30-18-12-24(3)20-28(30)35-29-21-25(4)13-19-31(29)37(27-16-10-23(2)11-17-27)33-7-5-6-32(36)34(33)35/h17-35H,1-16H3;16-31H,1-15H3;14-29H,1-13H3;2*12-27H,1-11H3;5-21H,1-4H3
InChIKeyOOSYOEHWSLWEDF-UHFFFAOYSA-N
XLogP66.53
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003916.56
LogP ≤ 566.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene with MolForge

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Related Compounds

bis(4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene);ethane
CID 163644634
4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 158161108
4-tert-butyl-8-(3,5-ditert-butylphenyl)-11-methyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4,11-ditert-butyl-8-(4-tert-butylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;5,17-ditert-butyl-11-methyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,11-dimethyl-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;5,11-dimethyl-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159568832
4-(1-benzothiophen-6-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171429839
4-(1-benzothiophen-5-yl)-18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171429891
8-[4-(1-benzothiophen-5-yl)-2-phenylphenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171429949
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723944
4-tert-butyl-14-(4-tert-butylphenyl)-17-carbazol-9-yl-11-methyl-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170663024
5,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723688
4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174292784
4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 167359885
4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167359720

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene?
The IUPAC name of 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene (CID 165043925) is 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene.
What is the SMILES notation for 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene?
The canonical SMILES for 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc(C(C)(C)C)cc4N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)c4sccc4c23)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4cccc2c43)cc1.Cc1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cc(C)cc(c31)N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene?
The InChIKey is OOSYOEHWSLWEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67BN2.C52H61BN2S.C47H55BN2.2C44H49BN2.C34H29BN2/c1-36-31-50-52-51(32-36)60(47-28-23-40(55(8,9)10)33-44(47)37-17-19-38(20-18-37)53(2,3)4)49-30-25-42(57(14,15)16)35-46(49)58(52)45-34-41(56(11,12)13)24-29-48(45)59(50)43-26-21-39(22-27-43)54(5,6)7;1-48(2,3)32-16-21-36(22-17-32)54-41-28-34(50(7,8)9)20-25-40(41)53-45-38-26-27-56-47(38)39(52(13,14)15)31-44(45)55(37-23-18-33(19-24-37)49(4,5)6)43-30-35(51(10,11)12)29-42(54)46(43)53;1-30-26-41-43-42(27-30)50(36-22-16-32(17-23-36)45(5,6)7)40-25-19-34(47(11,12)13)29-38(40)48(43)37-28-33(46(8,9)10)18-24-39(37)49(41)35-20-14-31(15-21-35)44(2,3)4;1-28-12-22-37-35(24-28)45-36-27-32(44(9,10)11)17-23-38(36)47(34-20-15-31(16-21-34)43(6,7)8)40-26-29(2)25-39(41(40)45)46(37)33-18-13-30(14-19-33)42(3,4)5;1-28-12-18-33(19-13-28)46-37-22-16-31(43(6,7)8)26-35(37)45-36-27-32(44(9,10)11)17-23-38(36)47(40-25-29(2)24-39(46)41(40)45)34-20-14-30(15-21-34)42(3,4)5;1-22-8-14-26(15-9-22)36-30-18-12-24(3)20-28(30)35-29-21-25(4)13-19-31(29)37(27-16-10-23(2)11-17-27)33-7-5-6-32(36)34(33)35/h17-35H,1-16H3;16-31H,1-15H3;14-29H,1-13H3;2*12-27H,1-11H3;5-21H,1-4H3.
What are the key properties of 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene?
4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene has a molecular weight of 3916.56 g/mol, XLogP of 66.53, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8,14-bis(4-tert-butylphenyl)-11,18-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5,11,17-tritert-butyl-8,14-bis(4-tert-butylphenyl)-19-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.018,22]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18(22),20-decaene is sourced from PubChem (CID 165043925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).