39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene

C177H131B3N6O4S4 — CID 174121483

IUPAC39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene
SMILESCC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccc(-c7ccc8c(c7)sc7cc9c(cc78)N(c7ccc(C(C)(C)C)cc7)B7c8oc%10ccc(-c%11ccc(-c%12ccc%13c(c%12)oc%12cc%14c(cc%12%13)N(c%12ccc(C(C)(C)C)cc%12)B%12c%13oc%15ccc(-c%16ccccc%16)cc%15c%13-n%13c%15ccc(C(C)(C)C)cc%15c%15c%16sc%17ccccc%17c%16c-%14c%12c%15%13)cc%11)cc%10c8-n8c%10ccc(C(C)(C)C)cc%10c%10c%11sc%12ccccc%12c%11c-9c7c%108)cc6)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6sc7ccccc7c6c(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C177H131B3N6O4S4/c1-171(2,3)102-55-64-108(65-56-102)184-134-87-117-111-34-24-28-38-129(111)177(19,20)130(117)86-123(134)147-150-114-35-25-29-39-142(114)192-165(150)153-120-83-105(174(10,11)12)61-72-131(120)181-160-127-80-99(54-77-138(127)189-168(160)178(184)156(147)162(153)181)94-44-48-96(49-45-94)101-51-71-113-119-89-136-125(91-146(119)191-145(113)82-101)149-152-116-37-27-31-41-144(116)194-167(152)155-122-85-107(176(16,17)18)63-74-133(122)183-161-128-79-98(53-76-139(128)190-170(161)180(158(149)164(155)183)186(136)110-68-59-104(60-69-110)173(7,8)9)93-42-46-95(47-43-93)100-50-70-112-118-88-135-124(90-141(118)187-140(112)81-100)148-151-115-36-26-30-40-143(115)193-166(151)154-121-84-106(175(13,14)15)62-73-132(121)182-159-126-78-97(92-32-22-21-23-33-92)52-75-137(126)188-169(159)179(157(148)163(154)182)185(135)109-66-57-103(58-67-109)172(4,5)6/h21-91H,1-20H3
InChIKeyQDNPJKCMMSJIHC-UHFFFAOYSA-N
MW2566.74 g/mol
LogP46.73
Rot. Bonds8

About 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene

39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene (PubChem CID 174121483) has the molecular formula C177H131B3N6O4S4 and a molecular weight of 2566.74 g/mol. Its IUPAC name is 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene.

Molecular Properties

Compound Name39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene
PubChem CID174121483
Molecular FormulaC177H131B3N6O4S4
Molecular Weight2566.74 g/mol
Exact Mass2564.94
IUPAC Name39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene
SMILESCC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccc(-c7ccc8c(c7)sc7cc9c(cc78)N(c7ccc(C(C)(C)C)cc7)B7c8oc%10ccc(-c%11ccc(-c%12ccc%13c(c%12)oc%12cc%14c(cc%12%13)N(c%12ccc(C(C)(C)C)cc%12)B%12c%13oc%15ccc(-c%16ccccc%16)cc%15c%13-n%13c%15ccc(C(C)(C)C)cc%15c%15c%16sc%17ccccc%17c%16c-%14c%12c%15%13)cc%11)cc%10c8-n8c%10ccc(C(C)(C)C)cc%10c%10c%11sc%12ccccc%12c%11c-9c7c%108)cc6)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6sc7ccccc7c6c(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C177H131B3N6O4S4/c1-171(2,3)102-55-64-108(65-56-102)184-134-87-117-111-34-24-28-38-129(111)177(19,20)130(117)86-123(134)147-150-114-35-25-29-39-142(114)192-165(150)153-120-83-105(174(10,11)12)61-72-131(120)181-160-127-80-99(54-77-138(127)189-168(160)178(184)156(147)162(153)181)94-44-48-96(49-45-94)101-51-71-113-119-89-136-125(91-146(119)191-145(113)82-101)149-152-116-37-27-31-41-144(116)194-167(152)155-122-85-107(176(16,17)18)63-74-133(122)183-161-128-79-98(53-76-139(128)190-170(161)180(158(149)164(155)183)186(136)110-68-59-104(60-69-110)173(7,8)9)93-42-46-95(47-43-93)100-50-70-112-118-88-135-124(90-141(118)187-140(112)81-100)148-151-115-36-26-30-40-143(115)193-166(151)154-121-84-106(175(13,14)15)62-73-132(121)182-159-126-78-97(92-32-22-21-23-33-92)52-75-137(126)188-169(159)179(157(148)163(154)182)185(135)109-66-57-103(58-67-109)172(4,5)6/h21-91H,1-20H3
InChIKeyQDNPJKCMMSJIHC-UHFFFAOYSA-N
XLogP46.73
TPSA77.07 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002566.74
LogP ≤ 546.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene with MolForge

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Related Compounds

18,44-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-30-oxa-3-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12,14(22),16(21),17,19,23,27,29(37),31,33,35,38,41(46),42,44-henicosaene
CID 174120483
12-(4-tert-butylphenyl)-16,16,20,20,23,23,44,44,47,47-decamethyl-5-phenyl-9-oxa-38-thia-1,12-diaza-11-boratetradecacyclo[28.20.2.02,10.03,8.011,52.013,29.015,27.017,26.019,24.031,39.032,37.040,51.041,50.043,48]dopentaconta-2(10),3(8),4,6,13(29),14,17,19(24),25,27,30(52),31(39),32,34,36,40(51),41,43(48),49-nonadecaene
CID 174121501
44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene
CID 174120813
5,36-ditert-butyl-12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-9-oxa-31-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.015,20.024,32.025,30.033,40.034,39]hentetraconta-2(10),3(8),4,6,13,15(20),21,23(41),24(32),25,27,29,33(40),34(39),35,37-hexadecaene
CID 174121504
18,44-ditert-butyl-25-(4-tert-butylphenyl)-21-oxa-3,36-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
CID 174120363
18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-30-oxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene
CID 174119131
8,30-ditert-butyl-15-(4-tert-butylphenyl)-11,11-dimethyl-21,22-diphenyl-20-oxa-35-thia-15,26-diaza-16-boradodecacyclo[24.16.2.02,14.04,12.05,10.016,43.017,25.019,23.027,32.033,44.034,42.036,41]tetratetraconta-1(43),2(14),3,5(10),6,8,12,17,19(23),21,24,27(32),28,30,33(44),34(42),36,38,40-nonadecaene
CID 174120425
48-tert-butyl-29-(4-tert-butylphenyl)-18,18,21,21,34,34-hexamethyl-3,25-dithia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.04,9.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),4,6,8,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene
CID 174120336
18,44-ditert-butyl-25-(4-tert-butylphenyl)-3,3-dimethyl-30-oxa-21-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene
CID 174118499
44-tert-butyl-25-(4-tert-butylphenyl)-15,15,30,30-tetramethyl-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),31,33,35,38,41(46),42,44-henicosaene
CID 174120810
44-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-9-oxa-36-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
CID 174119909
44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
CID 174120812

Frequently Asked Questions

What is the IUPAC name of 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?
The IUPAC name of 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene (CID 174121483) is 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene.
What is the SMILES notation for 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?
The canonical SMILES for 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccc(-c7ccc8c(c7)sc7cc9c(cc78)N(c7ccc(C(C)(C)C)cc7)B7c8oc%10ccc(-c%11ccc(-c%12ccc%13c(c%12)oc%12cc%14c(cc%12%13)N(c%12ccc(C(C)(C)C)cc%12)B%12c%13oc%15ccc(-c%16ccccc%16)cc%15c%13-n%13c%15ccc(C(C)(C)C)cc%15c%15c%16sc%17ccccc%17c%16c-%14c%12c%15%13)cc%11)cc%10c8-n8c%10ccc(C(C)(C)C)cc%10c%10c%11sc%12ccccc%12c%11c-9c7c%108)cc6)cc5c4-n4c5ccc(C(C)(C)C)cc5c5c6sc7ccccc7c6c(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1.
What is the InChIKey of 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?
The InChIKey is QDNPJKCMMSJIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C177H131B3N6O4S4/c1-171(2,3)102-55-64-108(65-56-102)184-134-87-117-111-34-24-28-38-129(111)177(19,20)130(117)86-123(134)147-150-114-35-25-29-39-142(114)192-165(150)153-120-83-105(174(10,11)12)61-72-131(120)181-160-127-80-99(54-77-138(127)189-168(160)178(184)156(147)162(153)181)94-44-48-96(49-45-94)101-51-71-113-119-89-136-125(91-146(119)191-145(113)82-101)149-152-116-37-27-31-41-144(116)194-167(152)155-122-85-107(176(16,17)18)63-74-133(122)183-161-128-79-98(53-76-139(128)190-170(161)180(158(149)164(155)183)186(136)110-68-59-104(60-69-110)173(7,8)9)93-42-46-95(47-43-93)100-50-70-112-118-88-135-124(90-141(118)187-140(112)81-100)148-151-115-36-26-30-40-143(115)193-166(151)154-121-84-106(175(13,14)15)62-73-132(121)182-159-126-78-97(92-32-22-21-23-33-92)52-75-137(126)188-169(159)179(157(148)163(154)182)185(135)109-66-57-103(58-67-109)172(4,5)6/h21-91H,1-20H3.
What are the key properties of 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene?
39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene has a molecular weight of 2566.74 g/mol, XLogP of 46.73, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 39-tert-butyl-19-[4-[39-tert-butyl-19-[4-[39-tert-butyl-12-(4-tert-butylphenyl)-22,22-dimethyl-9-oxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13,15(23),16,18,20,24,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-9-oxa-22,34-dithia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaen-5-yl]phenyl]-12-(4-tert-butylphenyl)-5-phenyl-9,22-dioxa-34-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16(21),17,19,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene is sourced from PubChem (CID 174121483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).