21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine

C112H67B3F6N8OS2 — CID 162713399

About 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine

21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine (PubChem CID 162713399) has the molecular formula C112H67B3F6N8OS2 and a molecular weight of 1751.38 g/mol. Its IUPAC name is 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine.

Molecular Properties

• Compound Name: 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine
• PubChem CID: 162713399
• Molecular Formula: C112H67B3F6N8OS2
• Molecular Weight: 1751.38 g/mol
• Exact Mass: 1750.51
• IUPAC Name: 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(c1c(F)cccc1F)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1sc4ccccc4c1N2c1ccccc1)B1c2sc4ccccc4c2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1c(F)cccc1F
• InChI: InChI=1S/C112H67B3F6N8OS2/c116-85-50-29-51-86(117)108(85)127-92-66-91-81(64-82(92)114-103-94(125(74-44-21-7-22-45-74)106-79-48-25-27-56-101(79)131-111(106)114)58-76(60-96(103)127)122(68-32-9-1-10-33-68)69-34-11-2-12-35-69)113-84-65-83-93(67-99(84)130-100-63-78(124(72-40-17-5-18-41-72)73-42-19-6-20-43-73)62-98(105(100)113)128(91)109-87(118)52-30-53-88(109)119)129(110-89(120)54-31-55-90(110)121)97-61-77(123(70-36-13-3-14-37-70)71-38-15-4-16-39-71)59-95-104(97)115(83)112-107(80-49-26-28-57-102(80)132-112)126(95)75-46-23-8-24-47-75/h1-67H
• InChIKey: RZOAXAWPOMBVSU-UHFFFAOYSA-N
• XLogP: 25.93
• TPSA: 35.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.38
LogP ≤ 5	25.93
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 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine?

The IUPAC name of 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine (CID 162713399) is 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine.

What is the SMILES notation for 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine?

The canonical SMILES for 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine is Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(c1c(F)cccc1F)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1sc4ccccc4c1N2c1ccccc1)B1c2sc4ccccc4c2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1c(F)cccc1F.

What is the InChIKey of 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine?

The InChIKey is RZOAXAWPOMBVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H67B3F6N8OS2/c116-85-50-29-51-86(117)108(85)127-92-66-91-81(64-82(92)114-103-94(125(74-44-21-7-22-45-74)106-79-48-25-27-56-101(79)131-111(106)114)58-76(60-96(103)127)122(68-32-9-1-10-33-68)69-34-11-2-12-35-69)113-84-65-83-93(67-99(84)130-100-63-78(124(72-40-17-5-18-41-72)73-42-19-6-20-43-73)62-98(105(100)113)128(91)109-87(118)52-30-53-88(109)119)129(110-89(120)54-31-55-90(110)121)97-61-77(123(70-36-13-3-14-37-70)71-38-15-4-16-39-71)59-95-104(97)115(83)112-107(80-49-26-28-57-102(80)132-112)126(95)75-46-23-8-24-47-75/h1-67H.

What are the key properties of 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine?

21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine has a molecular weight of 1751.38 g/mol, XLogP of 25.93, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 21,31,35-tris(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-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),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine is sourced from PubChem (CID 162713399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).