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

C103H84B3N5OS2 — CID 170661313

IUPAC15,41-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
SMILESCc1cc(C)c(-c2cc3c4c(c2)N(c2ccccc2)c2c(sc5ccccc25)B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2sc4ccccc4c2N3c2ccccc2)c(C)c1
InChIInChI=1S/C103H84B3N5OS2/c1-54-34-59(6)92(60(7)35-54)69-44-81-95-84(45-69)108(72-26-18-16-19-27-72)100-74-30-22-24-32-90(74)113-102(100)105(95)76-50-77-82(52-80(76)107-81)110(98-65(12)40-57(4)41-66(98)13)87-48-71(94-63(10)38-56(3)39-64(94)11)49-89-97(87)104(77)79-51-78-83(53-88(79)112-89)111(99-67(14)42-58(5)43-68(99)15)86-47-70(93-61(8)36-55(2)37-62(93)9)46-85-96(86)106(78)103-101(75-31-23-25-33-91(75)114-103)109(85)73-28-20-17-21-29-73/h16-53,107H,1-15H3
InChIKeyJIWUATAPNOBOAI-UHFFFAOYSA-N
MW1504.41 g/mol
LogP22.59
Rot. Bonds7

About 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

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 (PubChem CID 170661313) has the molecular formula C103H84B3N5OS2 and a molecular weight of 1504.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,41-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
PubChem CID170661313
Molecular FormulaC103H84B3N5OS2
Molecular Weight1504.41 g/mol
Exact Mass1503.64
IUPAC Name15,41-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
SMILESCc1cc(C)c(-c2cc3c4c(c2)N(c2ccccc2)c2c(sc5ccccc25)B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2sc4ccccc4c2N3c2ccccc2)c(C)c1
InChIInChI=1S/C103H84B3N5OS2/c1-54-34-59(6)92(60(7)35-54)69-44-81-95-84(45-69)108(72-26-18-16-19-27-72)100-74-30-22-24-32-90(74)113-102(100)105(95)76-50-77-82(52-80(76)107-81)110(98-65(12)40-57(4)41-66(98)13)87-48-71(94-63(10)38-56(3)39-64(94)11)49-89-97(87)104(77)79-51-78-83(53-88(79)112-89)111(99-67(14)42-58(5)43-68(99)15)86-47-70(93-61(8)36-55(2)37-62(93)9)46-85-96(86)106(78)103-101(75-31-23-25-33-91(75)114-103)109(85)73-28-20-17-21-29-73/h16-53,107H,1-15H3
InChIKeyJIWUATAPNOBOAI-UHFFFAOYSA-N
XLogP22.59
TPSA34.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001504.41
LogP ≤ 522.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
15,41-diphenyl-18,21,25,28,31,38-hexakis(2,4,6-trimethylphenyl)-7,49-dithia-15,21,25,31,35,41-hexaza-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;18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-21,25,31-tris(2,4,6-trimethylphenyl)-7,49-dithia-15,21,25,31,35,41-hexaza-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-18,28,38-triamine;21,25,31,35-tetrakis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-7,49-dithia-15,21,25,31,35,41-hexaza-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine;tris(1,3,5-trimethylbenzene);18,28,38-trimethyl-15,41-diphenyl-21,25,31-tris(2,4,6-trimethylphenyl)-7,49-dithia-15,21,25,31,35,41-hexaza-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 163796886
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
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
15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 162713684
15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene
CID 162713711
15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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 162714021
15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene
CID 164735425
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccccc2)c2c(sc5ccccc25)B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2sc4ccccc4c2N3c2ccccc2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is JIWUATAPNOBOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H84B3N5OS2/c1-54-34-59(6)92(60(7)35-54)69-44-81-95-84(45-69)108(72-26-18-16-19-27-72)100-74-30-22-24-32-90(74)113-102(100)105(95)76-50-77-82(52-80(76)107-81)110(98-65(12)40-57(4)41-66(98)13)87-48-71(94-63(10)38-56(3)39-64(94)11)49-89-97(87)104(77)79-51-78-83(53-88(79)112-89)111(99-67(14)42-58(5)43-68(99)15)86-47-70(93-61(8)36-55(2)37-62(93)9)46-85-96(86)106(78)103-101(75-31-23-25-33-91(75)114-103)109(85)73-28-20-17-21-29-73/h16-53,107H,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 1504.41 g/mol, XLogP of 22.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170661313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).