28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene

C163H179B3N6O2S2 — CID 164985506

IUPAC28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4c1oc1cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1-c1ccccc1C4(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)c1ccccc1-4)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
InChIInChI=1S/C58H65BN2S.C55H61BN2O2.C50H53BN2S/c1-34-29-46-49-47(30-34)61(36-21-19-35(20-22-36)53(2,3)4)50-48-51(38-17-15-16-18-39(38)58(48,13)14)62-52(50)59(49)44-32-42-43(57(11,12)28-27-56(42,9)10)33-45(44)60(46)37-23-24-40-41(31-37)55(7,8)26-25-54(40,5)6;1-32-27-43-46-44(28-32)58(37-22-17-34(18-23-37)52(5,6)7)47-49-48(38-30-39-40(31-45(38)59-49)55(13,14)26-25-54(39,11)12)60-50(47)56(46)41-29-35(53(8,9)10)19-24-42(41)57(43)36-20-15-33(16-21-36)51(2,3)4;1-30-27-40-43-41(28-30)53(35-24-19-32(20-25-35)48(5,6)7)44-42-36-15-13-14-16-37(36)50(11,12)45(42)54-46(44)51(43)38-29-33(49(8,9)10)21-26-39(38)52(40)34-22-17-31(18-23-34)47(2,3)4/h15-24,29-33H,25-28H2,1-14H3;15-24,27-31H,25-26H2,1-14H3;13-29H,1-12H3
InChIKeyGCHSSBHELUDHNX-UHFFFAOYSA-N
MW2350.83 g/mol
LogP40.59
Rot. Bonds6

About 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene

28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene (PubChem CID 164985506) has the molecular formula C163H179B3N6O2S2 and a molecular weight of 2350.83 g/mol. Its IUPAC name is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene.

Molecular Properties

Compound Name28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene
PubChem CID164985506
Molecular FormulaC163H179B3N6O2S2
Molecular Weight2350.83 g/mol
Exact Mass2349.38
IUPAC Name28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4c1oc1cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1-c1ccccc1C4(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)c1ccccc1-4)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
InChIInChI=1S/C58H65BN2S.C55H61BN2O2.C50H53BN2S/c1-34-29-46-49-47(30-34)61(36-21-19-35(20-22-36)53(2,3)4)50-48-51(38-17-15-16-18-39(38)58(48,13)14)62-52(50)59(49)44-32-42-43(57(11,12)28-27-56(42,9)10)33-45(44)60(46)37-23-24-40-41(31-37)55(7,8)26-25-54(40,5)6;1-32-27-43-46-44(28-32)58(37-22-17-34(18-23-37)52(5,6)7)47-49-48(38-30-39-40(31-45(38)59-49)55(13,14)26-25-54(39,11)12)60-50(47)56(46)41-29-35(53(8,9)10)19-24-42(41)57(43)36-20-15-33(16-21-36)51(2,3)4;1-30-27-40-43-41(28-30)53(35-24-19-32(20-25-35)48(5,6)7)44-42-36-15-13-14-16-37(36)50(11,12)45(42)54-46(44)51(43)38-29-33(49(8,9)10)21-26-39(38)52(40)34-22-17-31(18-23-34)47(2,3)4/h15-24,29-33H,25-28H2,1-14H3;15-24,27-31H,25-26H2,1-14H3;13-29H,1-12H3
InChIKeyGCHSSBHELUDHNX-UHFFFAOYSA-N
XLogP40.59
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms176
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002350.83
LogP ≤ 540.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene with MolForge

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Related Compounds

18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene
CID 164708792
25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 167372809
12-(4-tert-butyl-2-naphthalen-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167372355
12-(4-tert-butyl-2-phenanthren-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167372571
12-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
CID 167373334
18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 166019055
4,19-ditert-butyl-11-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-[5,5,8,8-tetramethyl-3-(2-methylphenyl)-6,7-dihydronaphthalen-2-yl]-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 163820631
25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 167372399
25-tert-butyl-21-(4-tert-butylphenyl)-18-(5,5-dimethyldibenzothiophen-4-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 174099098
15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
CID 167372781
11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene
CID 167384855
25-tert-butyl-N-(4-tert-butylphenyl)-21-(9,9-dimethylfluoren-1-yl)-7,7,10,10-tetramethyl-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-18-amine
CID 167372341

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene?
The IUPAC name of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene (CID 164985506) is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene.
What is the SMILES notation for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene?
The canonical SMILES for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4c1oc1cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1-c1ccccc1C4(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)c1ccccc1-4)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.
What is the InChIKey of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene?
The InChIKey is GCHSSBHELUDHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65BN2S.C55H61BN2O2.C50H53BN2S/c1-34-29-46-49-47(30-34)61(36-21-19-35(20-22-36)53(2,3)4)50-48-51(38-17-15-16-18-39(38)58(48,13)14)62-52(50)59(49)44-32-42-43(57(11,12)28-27-56(42,9)10)33-45(44)60(46)37-23-24-40-41(31-37)55(7,8)26-25-54(40,5)6;1-32-27-43-46-44(28-32)58(37-22-17-34(18-23-37)52(5,6)7)47-49-48(38-30-39-40(31-45(38)59-49)55(13,14)26-25-54(39,11)12)60-50(47)56(46)41-29-35(53(8,9)10)19-24-42(41)57(43)36-20-15-33(16-21-36)51(2,3)4;1-30-27-40-43-41(28-30)53(35-24-19-32(20-25-35)48(5,6)7)44-42-36-15-13-14-16-37(36)50(11,12)45(42)54-46(44)51(43)38-29-33(49(8,9)10)21-26-39(38)52(40)34-22-17-31(18-23-34)47(2,3)4/h15-24,29-33H,25-28H2,1-14H3;15-24,27-31H,25-26H2,1-14H3;13-29H,1-12H3.
What are the key properties of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene?
28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene has a molecular weight of 2350.83 g/mol, XLogP of 40.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-8,8,11,11,21-pentamethyl-3,15-dioxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,14.07,12.023,31.025,30]hentriaconta-2(17),4(16),5,7(12),13,19,21,23(31),25(30),26,28-undecaene;24-tert-butyl-14,20-bis(4-tert-butylphenyl)-5,5,17-trimethyl-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,11.019,27.021,26]heptacosa-2(13),4(12),6,8,10,15,17,19(27),21(26),22,24-undecaene;18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene is sourced from PubChem (CID 164985506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).