18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

C58H39B3N2O4S2 — CID 162714176

IUPAC18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
SMILESCc1cc(C)c(N2c3cc4c(cc3B3c5sc6ccccc6c5Oc5cc(C)cc2c53)B2c3cc5c(cc3Oc3cc(C)cc(c32)O4)Nc2cc(C)cc3c2B5c2sc4ccccc4c2O3)c(C)c1
InChIInChI=1S/C58H39B3N2O4S2/c1-27-15-31(5)54(32(6)16-27)63-41-26-44-38(24-36(41)61-52-42(63)18-29(3)20-46(52)67-56-34-12-8-10-14-50(34)69-58(56)61)59-37-23-35-39(25-43(37)64-47-21-30(4)22-48(65-44)53(47)59)62-40-17-28(2)19-45-51(40)60(35)57-55(66-45)33-11-7-9-13-49(33)68-57/h7-26,62H,1-6H3
InChIKeyKHFXVAAFYGFRBK-UHFFFAOYSA-N
MW924.53 g/mol
LogP9.78
Rot. Bonds1

About 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (PubChem CID 162714176) has the molecular formula C58H39B3N2O4S2 and a molecular weight of 924.53 g/mol. Its IUPAC name is 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

Molecular Properties

Compound Name18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
PubChem CID162714176
Molecular FormulaC58H39B3N2O4S2
Molecular Weight924.53 g/mol
Exact Mass924.26
IUPAC Name18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
SMILESCc1cc(C)c(N2c3cc4c(cc3B3c5sc6ccccc6c5Oc5cc(C)cc2c53)B2c3cc5c(cc3Oc3cc(C)cc(c32)O4)Nc2cc(C)cc3c2B5c2sc4ccccc4c2O3)c(C)c1
InChIInChI=1S/C58H39B3N2O4S2/c1-27-15-31(5)54(32(6)16-27)63-41-26-44-38(24-36(41)61-52-42(63)18-29(3)20-46(52)67-56-34-12-8-10-14-50(34)69-58(56)61)59-37-23-35-39(25-43(37)64-47-21-30(4)22-48(65-44)53(47)59)62-40-17-28(2)19-45-51(40)60(35)57-55(66-45)33-11-7-9-13-49(33)68-57/h7-26,62H,1-6H3
InChIKeyKHFXVAAFYGFRBK-UHFFFAOYSA-N
XLogP9.78
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.53
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene with MolForge

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Related Compounds

28-methyl-18,21,31,38-tetrakis(2,4,6-trimethylphenyl)-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162713527
18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162713954
18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162713877
18,28,38-trimethyl-21,31,35-triphenyl-15,25,41-trioxa-7,49-dithia-21,31,35-triaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162713620
15,41-diphenyl-18,21,28,31,38-pentakis(2,4,6-trimethylphenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16(57),17,19,23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 170661313
15,25,35-trimethyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,38-dioxa-18,22,28,32-tetraza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 170661318
18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine;18,28,38-tri(carbazol-9-yl)-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene;18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene;18,28,38-tris(2,4,6-trimethylphenyl)-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 163788810
9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-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(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene
CID 162713969
21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene
CID 162713968
20,30,40-trimethyl-27,33,37-tris(2,4,6-trimethylphenyl)-43-oxa-17,23,27,33,37-pentaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18,20,22(56),24,28(54),29,31,34(53),35,38(55),39,41,44,46,48,51-tetracosaene
CID 162714432
12,52-ditert-butyl-22-N,22-N,32-N,32-N,42-N,42-N-hexakis-phenyl-25-(2,4,6-trimethylphenyl)-10,19,29,35,45,54-hexaoxa-25,39-diaza-1,5,59-triboraheptadecacyclo[32.28.1.15,20.140,44.02,28.04,26.06,18.09,17.011,16.030,63.036,62.038,60.046,58.047,55.048,53.024,65.059,64]pentahexaconta-2(28),3,6(18),7,9(17),11(16),12,14,20,22,24(65),26,30,32,34(63),36(62),37,40(64),41,43,46(58),47(55),48(53),49,51,56,60-heptacosaene-22,32,42-triamine
CID 162713590
25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine
CID 162714213

Frequently Asked Questions

What is the IUPAC name of 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?
The IUPAC name of 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (CID 162714176) is 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.
What is the SMILES notation for 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?
The canonical SMILES for 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is Cc1cc(C)c(N2c3cc4c(cc3B3c5sc6ccccc6c5Oc5cc(C)cc2c53)B2c3cc5c(cc3Oc3cc(C)cc(c32)O4)Nc2cc(C)cc3c2B5c2sc4ccccc4c2O3)c(C)c1.
What is the InChIKey of 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?
The InChIKey is KHFXVAAFYGFRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39B3N2O4S2/c1-27-15-31(5)54(32(6)16-27)63-41-26-44-38(24-36(41)61-52-42(63)18-29(3)20-46(52)67-56-34-12-8-10-14-50(34)69-58(56)61)59-37-23-35-39(25-43(37)64-47-21-30(4)22-48(65-44)53(47)59)62-40-17-28(2)19-45-51(40)60(35)57-55(66-45)33-11-7-9-13-49(33)68-57/h7-26,62H,1-6H3.
What are the key properties of 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?
18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene has a molecular weight of 924.53 g/mol, XLogP of 9.78, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18,28,38-trimethyl-21-(2,4,6-trimethylphenyl)-15,25,31,41-tetraoxa-7,49-dithia-21,35-diaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is sourced from PubChem (CID 162714176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).