16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine

C337H337B9N20O6 — CID 167619202

IUPAC16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(cccc1-c1nc(-c4cccc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)nc(-c4cccc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)n1)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(-c4nc(-c5ccc6c(c5)N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc7c5B6c5cc(C(C)(C)C)ccc5N7c5ccc(C(C)(C)C)cc5)nc(-c5ccc6c(c5)N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc7c5B6c5cc(C(C)(C)C)ccc5N7c5ccc(C(C)(C)C)cc5)n4)ccc1B3c1cc(C(C)(C)C)ccc1C2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)Oc1ccc(C(C)(C)C)cc1B3c1cc(-c3nc(-c4ccc5c(c4)B4c6cc(C(C)(C)C)ccc6Oc6cc(C)cc(c64)O5)nc(-c4ccc5c(c4)B4c6cc(C(C)(C)C)ccc6Oc6cc(C)cc(c64)O5)n3)ccc1O2
InChIInChI=1S/C133H139B3N8.C132H138B3N9.C72H60B3N3O6/c1-79-67-101-118(82-31-36-86(37-32-82)125(4,5)6)100-61-48-92(131(22,23)24)76-105(100)134-102-62-33-83(73-110(102)142(113(68-79)119(101)134)97-55-42-89(43-56-97)128(13,14)15)122-137-123(84-34-63-103-111(74-84)143(98-57-44-90(45-58-98)129(16,17)18)116-71-80(2)69-114-120(116)135(103)106-77-93(132(25,26)27)49-65-108(106)140(114)95-51-38-87(39-52-95)126(7,8)9)139-124(138-122)85-35-64-104-112(75-85)144(99-59-46-91(47-60-99)130(19,20)21)117-72-81(3)70-115-121(117)136(104)107-78-94(133(28,29)30)50-66-109(107)141(115)96-53-40-88(41-54-96)127(10,11)12;1-79-70-109-115-112(73-79)142(94-61-46-85(47-62-94)127(13,14)15)118-97(34-31-37-100(118)133(115)103-76-88(130(22,23)24)52-67-106(103)139(109)91-55-40-82(41-56-91)124(4,5)6)121-136-122(98-35-32-38-101-119(98)143(95-63-48-86(49-64-95)128(16,17)18)113-74-80(2)71-110-116(113)134(101)104-77-89(131(25,26)27)53-68-107(104)140(110)92-57-42-83(43-58-92)125(7,8)9)138-123(137-121)99-36-33-39-102-120(99)144(96-65-50-87(51-66-96)129(19,20)21)114-75-81(3)72-111-117(114)135(102)105-78-90(132(28,29)30)54-69-108(105)141(111)93-59-44-84(45-60-93)126(10,11)12;1-37-25-58-64-61(28-37)82-55-22-16-43(70(4,5)6)34-49(55)73(64)46-31-40(13-19-52(46)79-58)67-76-68(41-14-20-53-47(32-41)74-50-35-44(71(7,8)9)17-23-56(50)83-62-29-38(2)26-59(80-53)65(62)74)78-69(77-67)42-15-21-54-48(33-42)75-51-36-45(72(10,11)12)18-24-57(51)84-63-30-39(3)27-60(81-54)66(63)75/h31-78,118H,1-30H3;31-78H,1-30H3;13-36H,1-12H3
InChIKeyMESKIJHWMNRSFH-UHFFFAOYSA-N
MW4860.84 g/mol
LogP71.03
Rot. Bonds21

About 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine

16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine (PubChem CID 167619202) has the molecular formula C337H337B9N20O6 and a molecular weight of 4860.84 g/mol. Its IUPAC name is 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine
PubChem CID167619202
Molecular FormulaC337H337B9N20O6
Molecular Weight4860.84 g/mol
Exact Mass4858.75
IUPAC Name16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(cccc1-c1nc(-c4cccc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)nc(-c4cccc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)n1)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(-c4nc(-c5ccc6c(c5)N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc7c5B6c5cc(C(C)(C)C)ccc5N7c5ccc(C(C)(C)C)cc5)nc(-c5ccc6c(c5)N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc7c5B6c5cc(C(C)(C)C)ccc5N7c5ccc(C(C)(C)C)cc5)n4)ccc1B3c1cc(C(C)(C)C)ccc1C2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)Oc1ccc(C(C)(C)C)cc1B3c1cc(-c3nc(-c4ccc5c(c4)B4c6cc(C(C)(C)C)ccc6Oc6cc(C)cc(c64)O5)nc(-c4ccc5c(c4)B4c6cc(C(C)(C)C)ccc6Oc6cc(C)cc(c64)O5)n3)ccc1O2
InChIInChI=1S/C133H139B3N8.C132H138B3N9.C72H60B3N3O6/c1-79-67-101-118(82-31-36-86(37-32-82)125(4,5)6)100-61-48-92(131(22,23)24)76-105(100)134-102-62-33-83(73-110(102)142(113(68-79)119(101)134)97-55-42-89(43-56-97)128(13,14)15)122-137-123(84-34-63-103-111(74-84)143(98-57-44-90(45-58-98)129(16,17)18)116-71-80(2)69-114-120(116)135(103)106-77-93(132(25,26)27)49-65-108(106)140(114)95-51-38-87(39-52-95)126(7,8)9)139-124(138-122)85-35-64-104-112(75-85)144(99-59-46-91(47-60-99)130(19,20)21)117-72-81(3)70-115-121(117)136(104)107-78-94(133(28,29)30)50-66-109(107)141(115)96-53-40-88(41-54-96)127(10,11)12;1-79-70-109-115-112(73-79)142(94-61-46-85(47-62-94)127(13,14)15)118-97(34-31-37-100(118)133(115)103-76-88(130(22,23)24)52-67-106(103)139(109)91-55-40-82(41-56-91)124(4,5)6)121-136-122(98-35-32-38-101-119(98)143(95-63-48-86(49-64-95)128(16,17)18)113-74-80(2)71-110-116(113)134(101)104-77-89(131(25,26)27)53-68-107(104)140(110)92-57-42-83(43-58-92)125(7,8)9)138-123(137-121)99-36-33-39-102-120(99)144(96-65-50-87(51-66-96)129(19,20)21)114-75-81(3)72-111-117(114)135(102)105-78-90(132(28,29)30)54-69-108(105)141(111)93-59-44-84(45-60-93)126(10,11)12;1-37-25-58-64-61(28-37)82-55-22-16-43(70(4,5)6)34-49(55)73(64)46-31-40(13-19-52(46)79-58)67-76-68(41-14-20-53-47(32-41)74-50-35-44(71(7,8)9)17-23-56(50)83-62-29-38(2)26-59(80-53)65(62)74)78-69(77-67)42-15-21-54-48(33-42)75-51-36-45(72(10,11)12)18-24-57(51)84-63-30-39(3)27-60(81-54)66(63)75/h31-78,118H,1-30H3;31-78H,1-30H3;13-36H,1-12H3
InChIKeyMESKIJHWMNRSFH-UHFFFAOYSA-N
XLogP71.03
TPSA207.03 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms372
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004860.84
LogP ≤ 571.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine with MolForge

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Related Compounds

18-[4,6-bis[4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-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-18-yl]-1,3,5-triazin-2-yl]-4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-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 164840823
18-[4,6-bis[4-tert-butyl-14-(4-methylphenyl)-8-oxa-14-aza-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-18-yl]-1,3,5-triazin-2-yl]-4-tert-butyl-14-(4-methylphenyl)-8-oxa-14-aza-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 164840859
8,42-ditert-butyl-32-(4-tert-butylphenyl)-15,25,35-trimethyl-28-(2,4,6-trimethylphenyl)-12,18,22,38-tetraoxa-28,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33(50),34,36,39(44),40,42,47-henicosaene
CID 162714270
[4-[18-tert-butyl-5-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(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-nonaen-6-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(4-trimethylsilylphenyl)-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-6-yl]ethyl]-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-nonaen-8-yl]phenyl]-trimethylsilane
CID 167698307
8-[2,6-bis(3-tert-butylphenyl)phenyl]-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 160905852
3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-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-yl]-N-methylbenzenecarboximidamide
CID 174064996
9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 164733073
22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-phenyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
CID 171049834
28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
CID 171750717
24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 170546528
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
8-(4-tert-butylphenyl)-11-methyl-5-N,5-N,17-N,17-N-tetraphenyl-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-5,17-diamine;4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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;11-methyl-4,18-diphenyl-8-(2-phenylphenyl)-14-(4-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 158425179

Frequently Asked Questions

What is the IUPAC name of 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine?
The IUPAC name of 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine (CID 167619202) is 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine.
What is the SMILES notation for 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine?
The canonical SMILES for 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(cccc1-c1nc(-c4cccc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)nc(-c4cccc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc6c4B5c4cc(C(C)(C)C)ccc4N6c4ccc(C(C)(C)C)cc4)n1)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(-c4nc(-c5ccc6c(c5)N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc7c5B6c5cc(C(C)(C)C)ccc5N7c5ccc(C(C)(C)C)cc5)nc(-c5ccc6c(c5)N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc7c5B6c5cc(C(C)(C)C)ccc5N7c5ccc(C(C)(C)C)cc5)n4)ccc1B3c1cc(C(C)(C)C)ccc1C2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)Oc1ccc(C(C)(C)C)cc1B3c1cc(-c3nc(-c4ccc5c(c4)B4c6cc(C(C)(C)C)ccc6Oc6cc(C)cc(c64)O5)nc(-c4ccc5c(c4)B4c6cc(C(C)(C)C)ccc6Oc6cc(C)cc(c64)O5)n3)ccc1O2.
What is the InChIKey of 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine?
The InChIKey is MESKIJHWMNRSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C133H139B3N8.C132H138B3N9.C72H60B3N3O6/c1-79-67-101-118(82-31-36-86(37-32-82)125(4,5)6)100-61-48-92(131(22,23)24)76-105(100)134-102-62-33-83(73-110(102)142(113(68-79)119(101)134)97-55-42-89(43-56-97)128(13,14)15)122-137-123(84-34-63-103-111(74-84)143(98-57-44-90(45-58-98)129(16,17)18)116-71-80(2)69-114-120(116)135(103)106-77-93(132(25,26)27)49-65-108(106)140(114)95-51-38-87(39-52-95)126(7,8)9)139-124(138-122)85-35-64-104-112(75-85)144(99-59-46-91(47-60-99)130(19,20)21)117-72-81(3)70-115-121(117)136(104)107-78-94(133(28,29)30)50-66-109(107)141(115)96-53-40-88(41-54-96)127(10,11)12;1-79-70-109-115-112(73-79)142(94-61-46-85(47-62-94)127(13,14)15)118-97(34-31-37-100(118)133(115)103-76-88(130(22,23)24)52-67-106(103)139(109)91-55-40-82(41-56-91)124(4,5)6)121-136-122(98-35-32-38-101-119(98)143(95-63-48-86(49-64-95)128(16,17)18)113-74-80(2)71-110-116(113)134(101)104-77-89(131(25,26)27)53-68-107(104)140(110)92-57-42-83(43-58-92)125(7,8)9)138-123(137-121)99-36-33-39-102-120(99)144(96-65-50-87(51-66-96)129(19,20)21)114-75-81(3)72-111-117(114)135(102)105-78-90(132(28,29)30)54-69-108(105)141(111)93-59-44-84(45-60-93)126(10,11)12;1-37-25-58-64-61(28-37)82-55-22-16-43(70(4,5)6)34-49(55)73(64)46-31-40(13-19-52(46)79-58)67-76-68(41-14-20-53-47(32-41)74-50-35-44(71(7,8)9)17-23-56(50)83-62-29-38(2)26-59(80-53)65(62)74)78-69(77-67)42-15-21-54-48(33-42)75-51-36-45(72(10,11)12)18-24-57(51)84-63-30-39(3)27-60(81-54)66(63)75/h31-78,118H,1-30H3;31-78H,1-30H3;13-36H,1-12H3.
What are the key properties of 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine?
16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine has a molecular weight of 4860.84 g/mol, XLogP of 71.03, 21 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4,6-bis[18-tert-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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-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-5-yl]-6-[18-tert-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-nonaen-5-yl]-1,3,5-triazin-2-yl]-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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl)-1,3,5-triazine is sourced from PubChem (CID 167619202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).