10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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

C266H294B6N12Si2 — CID 167694528

IUPAC10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c(C(C)(c5ccc6c7c5N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)c5ccc6c7c5N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)ccc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(c5ccc6c7c5N(c5ccc([Si](C)(C)C)cc5)c5ccc(C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)c5ccc6c7c5N(c5ccc(C)cc5)c5ccc([Si](C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)c2c43)cc1
InChIInChI=1S/C140H159B3N6.C126H135B3N6Si2/c1-128(2,3)86-38-56-98(57-39-86)144-113-71-50-92(134(19,20)21)80-107(113)141-110-83-95(137(28,29)30)53-74-116(110)147(101-62-44-89(45-63-101)131(10,11)12)125-104(68-77-119(144)122(125)141)140(37,105-69-78-120-123-126(105)148(102-64-46-90(47-65-102)132(13,14)15)117-75-54-96(138(31,32)33)84-111(117)142(123)108-81-93(135(22,23)24)51-72-114(108)145(120)99-58-40-87(41-59-99)129(4,5)6)106-70-79-121-124-127(106)149(103-66-48-91(49-67-103)133(16,17)18)118-76-55-97(139(34,35)36)85-112(118)143(124)109-82-94(136(25,26)27)52-73-115(109)146(121)100-60-42-88(43-61-100)130(7,8)9;1-78-30-45-91(46-31-78)133-108-63-34-80(3)72-99(108)127-101-74-85(123(14,15)16)42-65-105(101)130(88-49-36-82(37-50-88)120(5,6)7)111-69-60-96(117(133)114(111)127)126(23,97-61-70-112-115-118(97)135(93-55-57-94(58-56-93)136(24,25)26)109-64-35-81(4)73-100(109)128(115)102-75-86(124(17,18)19)43-66-106(102)131(112)89-51-38-83(39-52-89)121(8,9)10)98-62-71-113-116-119(98)134(92-47-32-79(2)33-48-92)110-68-59-95(137(27,28)29)77-104(110)129(116)103-76-87(125(20,21)22)44-67-107(103)132(113)90-53-40-84(41-54-90)122(11,12)13/h38-85H,1-37H3;30-77H,1-29H3
InChIKeyXLJSQHSCSJTVHQ-UHFFFAOYSA-N
MW3780.41 g/mol
LogP60.26
Rot. Bonds20

About 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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

10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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 (PubChem CID 167694528) has the molecular formula C266H294B6N12Si2 and a molecular weight of 3780.41 g/mol. Its IUPAC name is 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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.

Molecular Properties

Compound Name10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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
PubChem CID167694528
Molecular FormulaC266H294B6N12Si2
Molecular Weight3780.41 g/mol
Exact Mass3778.35
IUPAC Name10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c(C(C)(c5ccc6c7c5N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)c5ccc6c7c5N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)ccc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(c5ccc6c7c5N(c5ccc([Si](C)(C)C)cc5)c5ccc(C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)c5ccc6c7c5N(c5ccc(C)cc5)c5ccc([Si](C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)c2c43)cc1
InChIInChI=1S/C140H159B3N6.C126H135B3N6Si2/c1-128(2,3)86-38-56-98(57-39-86)144-113-71-50-92(134(19,20)21)80-107(113)141-110-83-95(137(28,29)30)53-74-116(110)147(101-62-44-89(45-63-101)131(10,11)12)125-104(68-77-119(144)122(125)141)140(37,105-69-78-120-123-126(105)148(102-64-46-90(47-65-102)132(13,14)15)117-75-54-96(138(31,32)33)84-111(117)142(123)108-81-93(135(22,23)24)51-72-114(108)145(120)99-58-40-87(41-59-99)129(4,5)6)106-70-79-121-124-127(106)149(103-66-48-91(49-67-103)133(16,17)18)118-76-55-97(139(34,35)36)85-112(118)143(124)109-82-94(136(25,26)27)52-73-115(109)146(121)100-60-42-88(43-61-100)130(7,8)9;1-78-30-45-91(46-31-78)133-108-63-34-80(3)72-99(108)127-101-74-85(123(14,15)16)42-65-105(101)130(88-49-36-82(37-50-88)120(5,6)7)111-69-60-96(117(133)114(111)127)126(23,97-61-70-112-115-118(97)135(93-55-57-94(58-56-93)136(24,25)26)109-64-35-81(4)73-100(109)128(115)102-75-86(124(17,18)19)43-66-106(102)131(112)89-51-38-83(39-52-89)121(8,9)10)98-62-71-113-116-119(98)134(92-47-32-79(2)33-48-92)110-68-59-95(137(27,28)29)77-104(110)129(116)103-76-87(125(20,21)22)44-67-107(103)132(113)90-53-40-84(41-54-90)122(11,12)13/h38-85H,1-37H3;30-77H,1-29H3
InChIKeyXLJSQHSCSJTVHQ-UHFFFAOYSA-N
XLogP60.26
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms286
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003780.41
LogP ≤ 560.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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?
The IUPAC name of 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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 167694528) is 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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.
What is the SMILES notation for 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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?
The canonical SMILES for 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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 is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c(C(C)(c5ccc6c7c5N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)c5ccc6c7c5N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)ccc2c43)cc1.Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(c5ccc6c7c5N(c5ccc([Si](C)(C)C)cc5)c5ccc(C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)c5ccc6c7c5N(c5ccc(C)cc5)c5ccc([Si](C)(C)C)cc5B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)c2c43)cc1.
What is the InChIKey of 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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?
The InChIKey is XLJSQHSCSJTVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H159B3N6.C126H135B3N6Si2/c1-128(2,3)86-38-56-98(57-39-86)144-113-71-50-92(134(19,20)21)80-107(113)141-110-83-95(137(28,29)30)53-74-116(110)147(101-62-44-89(45-63-101)131(10,11)12)125-104(68-77-119(144)122(125)141)140(37,105-69-78-120-123-126(105)148(102-64-46-90(47-65-102)132(13,14)15)117-75-54-96(138(31,32)33)84-111(117)142(123)108-81-93(135(22,23)24)51-72-114(108)145(120)99-58-40-87(41-59-99)129(4,5)6)106-70-79-121-124-127(106)149(103-66-48-91(49-67-103)133(16,17)18)118-76-55-97(139(34,35)36)85-112(118)143(124)109-82-94(136(25,26)27)52-73-115(109)146(121)100-60-42-88(43-61-100)130(7,8)9;1-78-30-45-91(46-31-78)133-108-63-34-80(3)72-99(108)127-101-74-85(123(14,15)16)42-65-105(101)130(88-49-36-82(37-50-88)120(5,6)7)111-69-60-96(117(133)114(111)127)126(23,97-61-70-112-115-118(97)135(93-55-57-94(58-56-93)136(24,25)26)109-64-35-81(4)73-100(109)128(115)102-75-86(124(17,18)19)43-66-106(102)131(112)89-51-38-83(39-52-89)121(8,9)10)98-62-71-113-116-119(98)134(92-47-32-79(2)33-48-92)110-68-59-95(137(27,28)29)77-104(110)129(116)103-76-87(125(20,21)22)44-67-107(103)132(113)90-53-40-84(41-54-90)122(11,12)13/h38-85H,1-37H3;30-77H,1-29H3.
What are the key properties of 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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?
10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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 has a molecular weight of 3780.41 g/mol, XLogP of 60.26, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1,1-bis[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-10-yl]ethyl]-4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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-tert-butyl-10-[1-[18-tert-butyl-14-(4-tert-butylphenyl)-4-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-10-yl]-1-[18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-methylphenyl)-4-trimethylsilyl-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-10-yl]ethyl]-14-(4-tert-butylphenyl)-4-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 is sourced from PubChem (CID 167694528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).