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 — IUPAC name, SMILES, InChIKey & properties

Name: 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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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

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 (PubChem CID 162713527) has the molecular formula C83H66B3N3O3S2 and a molecular weight of 1250.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	162713527
Molecular Formula	C83H66B3N3O3S2
Molecular Weight	1250.03 g/mol
Exact Mass	1249.48
IUPAC Name	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
SMILES	Cc1cc(C)c(-c2cc3c4c(c2)Oc2c(sc5ccccc25)B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2cc(C)cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2sc4ccccc4c2O3)c(C)c1
InChI	InChI=1S/C83H66B3N3O3S2/c1-40-22-45(6)73(46(7)23-40)53-32-62-75-69(34-53)91-80-55-18-14-16-20-71(55)93-82(80)85(75)57-36-58-63(38-61(57)87-62)88(78-49(10)26-42(3)27-50(78)11)65-30-44(5)31-68-76(65)84(58)60-37-59-64(39-67(60)90-68)89(79-51(12)28-43(4)29-52(79)13)66-33-54(74-47(8)24-41(2)25-48(74)9)35-70-77(66)86(59)83-81(92-70)56-19-15-17-21-72(56)94-83/h14-39,87H,1-13H3
InChIKey	PIHNOZHCEVGAQQ-UHFFFAOYSA-N
XLogP	16.95
TPSA	46.20 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.03
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C)c(-c2cc3c4c(c2)Oc2c(sc5ccccc25)B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2cc(C)cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2sc4ccccc4c2O3)c(C)c1.

What is the InChIKey of 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?

The InChIKey is PIHNOZHCEVGAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H66B3N3O3S2/c1-40-22-45(6)73(46(7)23-40)53-32-62-75-69(34-53)91-80-55-18-14-16-20-71(55)93-82(80)85(75)57-36-58-63(38-61(57)87-62)88(78-49(10)26-42(3)27-50(78)11)65-30-44(5)31-68-76(65)84(58)60-37-59-64(39-67(60)90-68)89(79-51(12)28-43(4)29-52(79)13)66-33-54(74-47(8)24-41(2)25-48(74)9)35-70-77(66)86(59)83-81(92-70)56-19-15-17-21-72(56)94-83/h14-39,87H,1-13H3.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162713527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).