25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine

C94H54B3F4N5O4S2 — CID 162714213

About 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine

25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine (PubChem CID 162714213) has the molecular formula C94H54B3F4N5O4S2 and a molecular weight of 1490.06 g/mol. Its IUPAC name is 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine.

Molecular Properties

• Compound Name: 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine
• PubChem CID: 162714213
• Molecular Formula: C94H54B3F4N5O4S2
• Molecular Weight: 1490.06 g/mol
• Exact Mass: 1489.38
• IUPAC Name: 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4N(c4c(F)cccc4F)c4cc(N(c6ccccc6)c6ccccc6)cc1c42)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1sc4ccccc4c1O2)B1c2sc4ccccc4c2Oc2cc(N(c4ccccc4)c4ccccc4)cc(c21)O3
• InChI: InChI=1S/C94H54B3F4N5O4S2/c98-70-39-23-40-71(99)89(70)105-74-53-78-68(96-87-80(107-78)47-62(103(57-29-11-3-12-30-57)58-31-13-4-14-32-58)49-82(87)109-91-64-37-19-21-43-84(64)111-93(91)96)51-66(74)95-67-52-69-79(54-75(67)106(90-72(100)41-24-42-73(90)101)77-46-61(45-76(105)86(77)95)102(55-25-7-1-8-26-55)56-27-9-2-10-28-56)108-81-48-63(104(59-33-15-5-16-34-59)60-35-17-6-18-36-60)50-83-88(81)97(69)94-92(110-83)65-38-20-22-44-85(65)112-94/h1-54H
• InChIKey: CEZPTMYTJJSJNM-UHFFFAOYSA-N
• XLogP: 20.62
• TPSA: 53.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.06
LogP ≤ 5	20.62
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 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine?

The IUPAC name of 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine (CID 162714213) is 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine.

What is the SMILES notation for 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine?

The canonical SMILES for 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine is Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4N(c4c(F)cccc4F)c4cc(N(c6ccccc6)c6ccccc6)cc1c42)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1sc4ccccc4c1O2)B1c2sc4ccccc4c2Oc2cc(N(c4ccccc4)c4ccccc4)cc(c21)O3.

What is the InChIKey of 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine?

The InChIKey is CEZPTMYTJJSJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H54B3F4N5O4S2/c98-70-39-23-40-71(99)89(70)105-74-53-78-68(96-87-80(107-78)47-62(103(57-29-11-3-12-30-57)58-31-13-4-14-32-58)49-82(87)109-91-64-37-19-21-43-84(64)111-93(91)96)51-66(74)95-67-52-69-79(54-75(67)106(90-72(100)41-24-42-73(90)101)77-46-61(45-76(105)86(77)95)102(55-25-7-1-8-26-55)56-27-9-2-10-28-56)108-81-48-63(104(59-33-15-5-16-34-59)60-35-17-6-18-36-60)50-83-88(81)97(69)94-92(110-83)65-38-20-22-44-85(65)112-94/h1-54H.

What are the key properties of 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine?

25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine has a molecular weight of 1490.06 g/mol, XLogP of 20.62, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 25,31-bis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N-hexakis-phenyl-15,21,35,41-tetraoxa-7,49-dithia-25,31-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-18,28,38-triamine is sourced from PubChem (CID 162714213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).