3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene

C216H136BN10O5P3 — CID 160549223

IUPAC3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene
SMILESCC(C)(C)c1ccc(N2c3cccc4c3P(=O)(c3cc5ccc6cccc7ccc(c32)c5c67)c2cc3ccc5cccc6ccc(c2N4c2ccc(C(C)(C)C)cc2)c3c56)cc1.O=P12c3cc4ccc5cccc6ccc(c3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1c2cc2ccc3cccc7ccc1c2c37)c4c56.O=P12c3cc4ccc5cccc6ccc(c3N(c3cccnc3)c3cccc(c31)N(c1cccnc1)c1c2cc2ccc3cccc7ccc1c2c37)c4c56.c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2cc4c(cc2N3c2ccccc2)oc2c3ccccc3ccc42)oc2c3ccccc3c3ccccc3c52)cc1
InChIInChI=1S/C60H35BN2O2.C58H45N2OP.C50H29N2OP.C48H27N4OP/c1-4-16-36(17-5-1)38-30-53-58-54(31-38)63(40-21-8-3-9-22-40)52-35-56-47(46-29-28-37-18-10-11-23-41(37)59(46)64-56)32-49(52)61(58)50-34-55-48(33-51(50)62(53)39-19-6-2-7-20-39)57-44-26-14-12-24-42(44)43-25-13-15-27-45(43)60(57)65-55;1-57(2,3)40-22-26-42(27-23-40)59-46-14-9-15-47-56(46)62(61,48-32-38-18-16-34-10-7-12-36-20-30-44(54(48)59)52(38)50(34)36)49-33-39-19-17-35-11-8-13-37-21-31-45(53(39)51(35)37)55(49)60(47)43-28-24-41(25-29-43)58(4,5)6;53-54-42-28-34-22-20-30-10-7-12-32-24-26-38(46(34)44(30)32)48(42)51(36-14-3-1-4-15-36)40-18-9-19-41(50(40)54)52(37-16-5-2-6-17-37)49-39-27-25-33-13-8-11-31-21-23-35(29-43(49)54)47(39)45(31)33;53-54-40-24-32-16-14-28-6-1-8-30-18-20-36(44(32)42(28)30)46(40)51(34-10-4-22-49-26-34)38-12-3-13-39(48(38)54)52(35-11-5-23-50-27-35)47-37-21-19-31-9-2-7-29-15-17-33(25-41(47)54)45(37)43(29)31/h1-35H;7-33H,1-6H3;1-29H;1-27H
InChIKeyQXVJZLNZYXULQJ-UHFFFAOYSA-N
MW3055.26 g/mol
LogP54.14
Rot. Bonds9

About 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene

3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene (PubChem CID 160549223) has the molecular formula C216H136BN10O5P3 and a molecular weight of 3055.26 g/mol. Its IUPAC name is 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene.

Molecular Properties

Compound Name3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene
PubChem CID160549223
Molecular FormulaC216H136BN10O5P3
Molecular Weight3055.26 g/mol
Exact Mass3053.00
IUPAC Name3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene
SMILESCC(C)(C)c1ccc(N2c3cccc4c3P(=O)(c3cc5ccc6cccc7ccc(c32)c5c67)c2cc3ccc5cccc6ccc(c2N4c2ccc(C(C)(C)C)cc2)c3c56)cc1.O=P12c3cc4ccc5cccc6ccc(c3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1c2cc2ccc3cccc7ccc1c2c37)c4c56.O=P12c3cc4ccc5cccc6ccc(c3N(c3cccnc3)c3cccc(c31)N(c1cccnc1)c1c2cc2ccc3cccc7ccc1c2c37)c4c56.c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2cc4c(cc2N3c2ccccc2)oc2c3ccccc3ccc42)oc2c3ccccc3c3ccccc3c52)cc1
InChIInChI=1S/C60H35BN2O2.C58H45N2OP.C50H29N2OP.C48H27N4OP/c1-4-16-36(17-5-1)38-30-53-58-54(31-38)63(40-21-8-3-9-22-40)52-35-56-47(46-29-28-37-18-10-11-23-41(37)59(46)64-56)32-49(52)61(58)50-34-55-48(33-51(50)62(53)39-19-6-2-7-20-39)57-44-26-14-12-24-42(44)43-25-13-15-27-45(43)60(57)65-55;1-57(2,3)40-22-26-42(27-23-40)59-46-14-9-15-47-56(46)62(61,48-32-38-18-16-34-10-7-12-36-20-30-44(54(48)59)52(38)50(34)36)49-33-39-19-17-35-11-8-13-37-21-31-45(53(39)51(35)37)55(49)60(47)43-28-24-41(25-29-43)58(4,5)6;53-54-42-28-34-22-20-30-10-7-12-32-24-26-38(46(34)44(30)32)48(42)51(36-14-3-1-4-15-36)40-18-9-19-41(50(40)54)52(37-16-5-2-6-17-37)49-39-27-25-33-13-8-11-31-21-23-35(29-43(49)54)47(39)45(31)33;53-54-40-24-32-16-14-28-6-1-8-30-18-20-36(44(32)42(28)30)46(40)51(34-10-4-22-49-26-34)38-12-3-13-39(48(38)54)52(35-11-5-23-50-27-35)47-37-21-19-31-9-2-7-29-15-17-33(25-41(47)54)45(37)43(29)31/h1-35H;7-33H,1-6H3;1-29H;1-27H
InChIKeyQXVJZLNZYXULQJ-UHFFFAOYSA-N
XLogP54.14
TPSA129.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003055.26
LogP ≤ 554.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene with MolForge

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Launch Full Analysis

Related Compounds

11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 176780050
19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169073183
18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
CID 169072810
15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 170669945
19-(6-tert-butylpyren-2-yl)-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670181
3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 170670296
11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-9,29-dioxa-11,17,24-triaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.018,30.019,28.022,27]hentriaconta-2(10),3,5,7,12,14,16(31),18(30),19(28),20,22(27),23,25-tridecaene
CID 160997119
8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317348
23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene
CID 169073078
6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 169072803
21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene
CID 176875514
30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene
CID 176875900

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene?
The IUPAC name of 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene (CID 160549223) is 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene.
What is the SMILES notation for 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene?
The canonical SMILES for 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene is CC(C)(C)c1ccc(N2c3cccc4c3P(=O)(c3cc5ccc6cccc7ccc(c32)c5c67)c2cc3ccc5cccc6ccc(c2N4c2ccc(C(C)(C)C)cc2)c3c56)cc1.O=P12c3cc4ccc5cccc6ccc(c3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1c2cc2ccc3cccc7ccc1c2c37)c4c56.O=P12c3cc4ccc5cccc6ccc(c3N(c3cccnc3)c3cccc(c31)N(c1cccnc1)c1c2cc2ccc3cccc7ccc1c2c37)c4c56.c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2cc4c(cc2N3c2ccccc2)oc2c3ccccc3ccc42)oc2c3ccccc3c3ccccc3c52)cc1.
What is the InChIKey of 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene?
The InChIKey is QXVJZLNZYXULQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35BN2O2.C58H45N2OP.C50H29N2OP.C48H27N4OP/c1-4-16-36(17-5-1)38-30-53-58-54(31-38)63(40-21-8-3-9-22-40)52-35-56-47(46-29-28-37-18-10-11-23-41(37)59(46)64-56)32-49(52)61(58)50-34-55-48(33-51(50)62(53)39-19-6-2-7-20-39)57-44-26-14-12-24-42(44)43-25-13-15-27-45(43)60(57)65-55;1-57(2,3)40-22-26-42(27-23-40)59-46-14-9-15-47-56(46)62(61,48-32-38-18-16-34-10-7-12-36-20-30-44(54(48)59)52(38)50(34)36)49-33-39-19-17-35-11-8-13-37-21-31-45(53(39)51(35)37)55(49)60(47)43-28-24-41(25-29-43)58(4,5)6;53-54-42-28-34-22-20-30-10-7-12-32-24-26-38(46(34)44(30)32)48(42)51(36-14-3-1-4-15-36)40-18-9-19-41(50(40)54)52(37-16-5-2-6-17-37)49-39-27-25-33-13-8-11-31-21-23-35(29-43(49)54)47(39)45(31)33;53-54-40-24-32-16-14-28-6-1-8-30-18-20-36(44(32)42(28)30)46(40)51(34-10-4-22-49-26-34)38-12-3-13-39(48(38)54)52(35-11-5-23-50-27-35)47-37-21-19-31-9-2-7-29-15-17-33(25-41(47)54)45(37)43(29)31/h1-35H;7-33H,1-6H3;1-29H;1-27H.
What are the key properties of 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene?
3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene has a molecular weight of 3055.26 g/mol, XLogP of 54.14, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(4-tert-butylphenyl)-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-diphenyl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;3,9-dipyridin-3-yl-3,9-diaza-24λ5-phosphaundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1(37),2(25),4(39),5,7,10(23),11,13(18),14,16,19,21,26,28,30(38),31,33,35,40-nonadecaene 24-oxide;19,22,25-triphenyl-15,43-dioxa-19,25-diaza-1-boradodecacyclo[22.22.1.02,18.04,16.05,14.08,13.020,47.026,46.028,44.029,42.030,35.036,41]heptatetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(47),26,28(44),29(42),30,32,34,36,38,40,45-henicosaene is sourced from PubChem (CID 160549223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).