24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene

C168H100B4N8S4 — CID 159028235

IUPAC24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
SMILESc1ccc(-n2c3cc4c(cc3c3cc5c(cc32)sc2ccccc25)B2c3ccccc3-c3ccccc3N2c2ccccc2-4)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-5)sc2ccccc24)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3c4c(ccc32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3ccc4c(c32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/4C42H25BN2S/c1-2-12-26(13-3-1)44-38-25-40-33(29-16-7-11-21-39(29)46-40)24-32(38)30-22-23-35-41(42(30)44)31-17-6-10-20-37(31)45-36-19-9-5-15-28(36)27-14-4-8-18-34(27)43(35)45;1-2-12-26(13-3-1)44-39-24-31-29-16-6-10-20-38(29)45-37-19-9-5-15-28(37)27-14-4-8-18-35(27)43(45)36(31)23-33(39)32-22-34-30-17-7-11-21-41(30)46-42(34)25-40(32)44;1-2-12-26(13-3-1)44-37-23-22-31-29-16-6-10-20-36(29)45-35-19-9-5-15-28(35)27-14-4-8-18-34(27)43(45)42(31)41(37)33-24-32-30-17-7-11-21-39(30)46-40(32)25-38(33)44;1-2-12-26(13-3-1)44-38-24-34-30-17-7-11-21-39(30)46-40(34)25-33(38)32-23-22-31-29-16-6-10-20-37(29)45-36-19-9-5-15-28(36)27-14-4-8-18-35(27)43(45)41(31)42(32)44/h4*1-25H
InChIKeyJUNUTSRGFBINPN-UHFFFAOYSA-N
MW2402.22 g/mol
LogP40.23
Rot. Bonds4

About 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene

24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene (PubChem CID 159028235) has the molecular formula C168H100B4N8S4 and a molecular weight of 2402.22 g/mol. Its IUPAC name is 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene.

Molecular Properties

Compound Name24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
PubChem CID159028235
Molecular FormulaC168H100B4N8S4
Molecular Weight2402.22 g/mol
Exact Mass2400.73
IUPAC Name24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
SMILESc1ccc(-n2c3cc4c(cc3c3cc5c(cc32)sc2ccccc25)B2c3ccccc3-c3ccccc3N2c2ccccc2-4)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-5)sc2ccccc24)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3c4c(ccc32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3ccc4c(c32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/4C42H25BN2S/c1-2-12-26(13-3-1)44-38-25-40-33(29-16-7-11-21-39(29)46-40)24-32(38)30-22-23-35-41(42(30)44)31-17-6-10-20-37(31)45-36-19-9-5-15-28(36)27-14-4-8-18-34(27)43(35)45;1-2-12-26(13-3-1)44-39-24-31-29-16-6-10-20-38(29)45-37-19-9-5-15-28(37)27-14-4-8-18-35(27)43(45)36(31)23-33(39)32-22-34-30-17-7-11-21-41(30)46-42(34)25-40(32)44;1-2-12-26(13-3-1)44-37-23-22-31-29-16-6-10-20-36(29)45-35-19-9-5-15-28(35)27-14-4-8-18-34(27)43(45)42(31)41(37)33-24-32-30-17-7-11-21-39(30)46-40(32)25-38(33)44;1-2-12-26(13-3-1)44-38-24-34-30-17-7-11-21-39(30)46-40(34)25-33(38)32-23-22-31-29-16-6-10-20-37(29)45-36-19-9-5-15-28(36)27-14-4-8-18-35(27)43(45)41(31)42(32)44/h4*1-25H
InChIKeyJUNUTSRGFBINPN-UHFFFAOYSA-N
XLogP40.23
TPSA32.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002402.22
LogP ≤ 540.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene with MolForge

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Related Compounds

39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 140835072
24,34-diphenyl-15,24,34-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,28,30,32,35,39-octadecaene;27,37-diphenyl-15,27,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.026,34.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,28,30,32,34,39-octadecaene;28,38-diphenyl-15,28,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26,29,31,33,35-octadecaene;29,39-diphenyl-15,29,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 157171565
35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene
CID 140835031
28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene
CID 140834998
34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834984
33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene
CID 140834870
34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834902
46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene
CID 174123544
37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene
CID 174122762
24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene
CID 140834953
36-phenyl-39-thia-15,36-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,29(37),30,32,34-octadecaene
CID 140834986
10-dibenzothiophen-2-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 140834769

Frequently Asked Questions

What is the IUPAC name of 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?
The IUPAC name of 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene (CID 159028235) is 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene.
What is the SMILES notation for 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?
The canonical SMILES for 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene is c1ccc(-n2c3cc4c(cc3c3cc5c(cc32)sc2ccccc25)B2c3ccccc3-c3ccccc3N2c2ccccc2-4)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-5)sc2ccccc24)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3c4c(ccc32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3ccc4c(c32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?
The InChIKey is JUNUTSRGFBINPN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C42H25BN2S/c1-2-12-26(13-3-1)44-38-25-40-33(29-16-7-11-21-39(29)46-40)24-32(38)30-22-23-35-41(42(30)44)31-17-6-10-20-37(31)45-36-19-9-5-15-28(36)27-14-4-8-18-34(27)43(35)45;1-2-12-26(13-3-1)44-39-24-31-29-16-6-10-20-38(29)45-37-19-9-5-15-28(37)27-14-4-8-18-35(27)43(45)36(31)23-33(39)32-22-34-30-17-7-11-21-41(30)46-42(34)25-40(32)44;1-2-12-26(13-3-1)44-37-23-22-31-29-16-6-10-20-36(29)45-35-19-9-5-15-28(35)27-14-4-8-18-34(27)43(45)42(31)41(37)33-24-32-30-17-7-11-21-39(30)46-40(32)25-38(33)44;1-2-12-26(13-3-1)44-38-24-34-30-17-7-11-21-39(30)46-40(34)25-33(38)32-23-22-31-29-16-6-10-20-37(29)45-36-19-9-5-15-28(36)27-14-4-8-18-35(27)43(45)41(31)42(32)44/h4*1-25H.
What are the key properties of 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene?
24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene has a molecular weight of 2402.22 g/mol, XLogP of 40.23, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 24-phenyl-28-thia-15,24-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,29,31,33,35,39-octadecaene;25-phenyl-29-thia-15,25-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.030,35]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26(38),27,30,32,34,36-octadecaene;26-phenyl-30-thia-15,26-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.031,36]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,31,33,35,37-octadecaene;39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene is sourced from PubChem (CID 159028235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).