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

C67H42B3N3O3S2 — CID 162713620

About 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

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 (PubChem CID 162713620) has the molecular formula C67H42B3N3O3S2 and a molecular weight of 1033.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162713620
• Molecular Formula: C67H42B3N3O3S2
• Molecular Weight: 1033.66 g/mol
• Exact Mass: 1033.29
• IUPAC Name: 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
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1O2)N(c1ccccc1)c1cc(C)cc2c1B3c1sc3ccccc3c1O2)B1c2sc3ccccc3c2Oc2cc(C)cc(c21)N4c1ccccc1
• InChI: InChI=1S/C67H42B3N3O3S2/c1-37-27-52-61-56(30-37)74-55-36-51-47(70-63-54(73(51)42-21-11-6-12-22-42)29-39(3)32-58(63)76-65-44-24-14-16-26-60(44)78-67(65)70)34-48(55)68(61)45-33-46-50(35-49(45)71(52)40-17-7-4-8-18-40)72(41-19-9-5-10-20-41)53-28-38(2)31-57-62(53)69(46)66-64(75-57)43-23-13-15-25-59(43)77-66/h4-36H,1-3H3
• InChIKey: PSQXBTWLBCXODG-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 37.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.66
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc3c(cc1O2)N(c1ccccc1)c1cc(C)cc2c1B3c1sc3ccccc3c1O2)B1c2sc3ccccc3c2Oc2cc(C)cc(c21)N4c1ccccc1.

What is the InChIKey of 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?

The InChIKey is PSQXBTWLBCXODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42B3N3O3S2/c1-37-27-52-61-56(30-37)74-55-36-51-47(70-63-54(73(51)42-21-11-6-12-22-42)29-39(3)32-58(63)76-65-44-24-14-16-26-60(44)78-67(65)70)34-48(55)68(61)45-33-46-50(35-49(45)71(52)40-17-7-4-8-18-40)72(41-19-9-5-10-20-41)53-28-38(2)31-57-62(53)69(46)66-64(75-57)43-23-13-15-25-59(43)77-66/h4-36H,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 1033.66 g/mol, XLogP of 12.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162713620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).