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

C72H61B3N4O2 — CID 170661318

IUPAC15,25,35-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
SMILESCc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5Oc5cc(C)cc2c53)B2c3cc5c(cc3N(c3c(C)cc(C)cc3C)c3cc(C)cc(c32)N4c2c(C)cc(C)cc2C)Nc2cc(C)cc3c2B5c2ccccc2O3)c(C)c1
InChIInChI=1S/C72H61B3N4O2/c1-37-21-43(7)70(44(8)22-37)77-57-35-55-51(73-49-17-13-15-19-63(49)80-65-31-40(4)27-56(76-55)67(65)73)33-52(57)75-54-34-53-58(36-59(54)78(61-29-41(5)28-60(77)68(61)75)71-45(9)23-38(2)24-46(71)10)79(72-47(11)25-39(3)26-48(72)12)62-30-42(6)32-66-69(62)74(53)50-18-14-16-20-64(50)81-66/h13-36,76H,1-12H3
InChIKeyPQXQHHIKYZSQGI-UHFFFAOYSA-N
MW1046.74 g/mol
LogP12.55
Rot. Bonds3

About 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

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 (PubChem CID 170661318) has the molecular formula C72H61B3N4O2 and a molecular weight of 1046.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,25,35-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
PubChem CID170661318
Molecular FormulaC72H61B3N4O2
Molecular Weight1046.74 g/mol
Exact Mass1046.51
IUPAC Name15,25,35-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
SMILESCc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5Oc5cc(C)cc2c53)B2c3cc5c(cc3N(c3c(C)cc(C)cc3C)c3cc(C)cc(c32)N4c2c(C)cc(C)cc2C)Nc2cc(C)cc3c2B5c2ccccc2O3)c(C)c1
InChIInChI=1S/C72H61B3N4O2/c1-37-21-43(7)70(44(8)22-37)77-57-35-55-51(73-49-17-13-15-19-63(49)80-65-31-40(4)27-56(76-55)67(65)73)33-52(57)75-54-34-53-58(36-59(54)78(61-29-41(5)28-60(77)68(61)75)71-45(9)23-38(2)24-46(71)10)79(72-47(11)25-39(3)26-48(72)12)62-30-42(6)32-66-69(62)74(53)50-18-14-16-20-64(50)81-66/h13-36,76H,1-12H3
InChIKeyPQXQHHIKYZSQGI-UHFFFAOYSA-N
XLogP12.55
TPSA40.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.74
LogP ≤ 512.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
15,22,25,32,35-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
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-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
15,25,28,35-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-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,6-dimethylphenyl)-22,28,32-triphenyl-12,18,38-trioxa-22,28,32-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;1,3,5-trimethylbenzene;15,25,35-tris(1,3,6,8-tetratert-butylcarbazol-9-yl)-22,28-bis(2,4,6-trimethylphenyl)-12,18,38-trioxa-22,28,32-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 163828435
15,28,35-tris(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 162714118
8,42-ditert-butyl-32-(4-tert-butylphenyl)-15,25,35-trimethyl-28-(2,4,6-trimethylphenyl)-12,18,22,38-tetraoxa-28,32-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-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33(50),34,36,39(44),40,42,47-henicosaene
CID 162714270
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5Oc5cc(C)cc2c53)B2c3cc5c(cc3N(c3c(C)cc(C)cc3C)c3cc(C)cc(c32)N4c2c(C)cc(C)cc2C)Nc2cc(C)cc3c2B5c2ccccc2O3)c(C)c1.
What is the InChIKey of 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?
The InChIKey is PQXQHHIKYZSQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H61B3N4O2/c1-37-21-43(7)70(44(8)22-37)77-57-35-55-51(73-49-17-13-15-19-63(49)80-65-31-40(4)27-56(76-55)67(65)73)33-52(57)75-54-34-53-58(36-59(54)78(61-29-41(5)28-60(77)68(61)75)71-45(9)23-38(2)24-46(71)10)79(72-47(11)25-39(3)26-48(72)12)62-30-42(6)32-66-69(62)74(53)50-18-14-16-20-64(50)81-66/h13-36,76H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 1046.74 g/mol, XLogP of 12.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170661318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).