2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene

C93H72B4N2OS — CID 163787195

IUPAC2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B(c5c(-c6ccccc6)cccc5-c5ccccc5)c5c(Sc6ccccc6)c6c(c2c53)N4c2ccccc2B6c2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C93H72B4N2OS/c1-58(2)65-54-71(59(3)4)87(72(55-65)60(5)6)95-76-49-25-29-53-83(76)100-84-57-82-77(56-78(84)95)94-73-46-22-26-50-79(73)98-80-51-27-23-47-74(80)96(85-67(61-32-12-7-13-33-61)42-30-43-68(85)62-34-14-8-15-35-62)89-91(98)88(94)92-90(93(89)101-66-40-20-11-21-41-66)97(75-48-24-28-52-81(75)99(82)92)86-69(63-36-16-9-17-37-63)44-31-45-70(86)64-38-18-10-19-39-64/h7-60H,1-6H3
InChIKeyYAYFWPJKXRDPFW-UHFFFAOYSA-N
MW1308.93 g/mol
LogP16.24
Rot. Bonds12

About 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene

2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene (PubChem CID 163787195) has the molecular formula C93H72B4N2OS and a molecular weight of 1308.93 g/mol. Its IUPAC name is 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene.

Molecular Properties

Compound Name2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene
PubChem CID163787195
Molecular FormulaC93H72B4N2OS
Molecular Weight1308.93 g/mol
Exact Mass1308.57
IUPAC Name2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B(c5c(-c6ccccc6)cccc5-c5ccccc5)c5c(Sc6ccccc6)c6c(c2c53)N4c2ccccc2B6c2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C93H72B4N2OS/c1-58(2)65-54-71(59(3)4)87(72(55-65)60(5)6)95-76-49-25-29-53-83(76)100-84-57-82-77(56-78(84)95)94-73-46-22-26-50-79(73)98-80-51-27-23-47-74(80)96(85-67(61-32-12-7-13-33-61)42-30-43-68(85)62-34-14-8-15-35-62)89-91(98)88(94)92-90(93(89)101-66-40-20-11-21-41-66)97(75-48-24-28-52-81(75)99(82)92)86-69(63-36-16-9-17-37-63)44-31-45-70(86)64-38-18-10-19-39-64/h7-60H,1-6H3
InChIKeyYAYFWPJKXRDPFW-UHFFFAOYSA-N
XLogP16.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.93
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene with MolForge

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Related Compounds

2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene
CID 163874857
2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
CID 164813911
16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene
CID 164807450
5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-2-yl]phenazine
CID 140728552
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6,8,10,13,15,17,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757267
32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene
CID 163452420
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438
40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene
CID 163501895
11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene
CID 163663363
10-fluoro-2,6,38-triphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
CID 159943017
32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 167351668
12,28,38-triphenyl-18,22,32-trioxa-12,28,38-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 169037856

Frequently Asked Questions

What is the IUPAC name of 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene?
The IUPAC name of 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene (CID 163787195) is 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene.
What is the SMILES notation for 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene?
The canonical SMILES for 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B(c5c(-c6ccccc6)cccc5-c5ccccc5)c5c(Sc6ccccc6)c6c(c2c53)N4c2ccccc2B6c2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)C)c1.
What is the InChIKey of 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene?
The InChIKey is YAYFWPJKXRDPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H72B4N2OS/c1-58(2)65-54-71(59(3)4)87(72(55-65)60(5)6)95-76-49-25-29-53-83(76)100-84-57-82-77(56-78(84)95)94-73-46-22-26-50-79(73)98-80-51-27-23-47-74(80)96(85-67(61-32-12-7-13-33-61)42-30-43-68(85)62-34-14-8-15-35-62)89-91(98)88(94)92-90(93(89)101-66-40-20-11-21-41-66)97(75-48-24-28-52-81(75)99(82)92)86-69(63-36-16-9-17-37-63)44-31-45-70(86)64-38-18-10-19-39-64/h7-60H,1-6H3.
What are the key properties of 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene?
2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene has a molecular weight of 1308.93 g/mol, XLogP of 16.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,38-bis(2,6-diphenylphenyl)-43-phenylsulfanyl-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25,27,29,32,34,36,39(43),40-octadecaene is sourced from PubChem (CID 163787195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).