25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine

C84H54B3N5O4S2 — CID 163436060

About 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine

25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine (PubChem CID 163436060) has the molecular formula C84H54B3N5O4S2 and a molecular weight of 1293.96 g/mol. Its IUPAC name is 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine.

Molecular Properties

• Compound Name: 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine
• PubChem CID: 163436060
• Molecular Formula: C84H54B3N5O4S2
• Molecular Weight: 1293.96 g/mol
• Exact Mass: 1293.39
• IUPAC Name: 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine
• SMILES: CN1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1sc4ccccc4c1O2)B1c2sc4ccccc4c2Oc2cc(N(c4ccccc4)c4ccccc4)cc(c21)O3
• InChI: InChI=1S/C84H54B3N5O4S2/c1-88-66-49-71-65(87-80-74(94-71)45-59(92(55-33-17-7-18-34-55)56-35-19-8-20-36-56)46-75(80)96-82-61-38-22-24-40-77(61)98-84(82)87)47-62(66)85-64-48-63-67(50-70(64)93-72-43-57(41-68(88)78(72)85)90(51-25-9-3-10-26-51)52-27-11-4-12-28-52)89(2)69-42-58(91(53-29-13-5-14-30-53)54-31-15-6-16-32-54)44-73-79(69)86(63)83-81(95-73)60-37-21-23-39-76(60)97-83/h3-50H,1-2H3
• InChIKey: WHAFQWHVAHVSBL-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 53.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.96
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine?

The IUPAC name of 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine (CID 163436060) is 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine.

What is the SMILES notation for 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine?

The canonical SMILES for 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine is CN1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1sc4ccccc4c1O2)B1c2sc4ccccc4c2Oc2cc(N(c4ccccc4)c4ccccc4)cc(c21)O3.

What is the InChIKey of 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine?

The InChIKey is WHAFQWHVAHVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54B3N5O4S2/c1-88-66-49-71-65(87-80-74(94-71)45-59(92(55-33-17-7-18-34-55)56-35-19-8-20-36-56)46-75(80)96-82-61-38-22-24-40-77(61)98-84(82)87)47-62(66)85-64-48-63-67(50-70(64)93-72-43-57(41-68(88)78(72)85)90(51-25-9-3-10-26-51)52-27-11-4-12-28-52)89(2)69-42-58(91(53-29-13-5-14-30-53)54-31-15-6-16-32-54)44-73-79(69)86(63)83-81(95-73)60-37-21-23-39-76(60)97-83/h3-50H,1-2H3.

What are the key properties of 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine?

25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine has a molecular weight of 1293.96 g/mol, XLogP of 16.66, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 25,35-dimethyl-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,31,41-tetraoxa-7,49-dithia-25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine is sourced from PubChem (CID 163436060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).