21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene — IUPAC name, SMILES, InChIKey & properties

Name: 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(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 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (PubChem CID 162714238) has the molecular formula C76H40B3F4N3O6S3 and a molecular weight of 1295.80 g/mol. Its IUPAC name is 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

Molecular Properties

Compound Name	21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
PubChem CID	162714238
Molecular Formula	C76H40B3F4N3O6S3
Molecular Weight	1295.80 g/mol
Exact Mass	1295.23
IUPAC Name	21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
SMILES	ON1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(Oc6ccccc6)cc1c42)N(c1c(F)cccc1F)c1cc(Oc2ccccc2)cc2c1B5c1sc4ccccc4c1S2)B1c2sc4ccccc4c2Oc2cc(Oc4ccccc4)cc(c21)N3c1c(F)cccc1F
InChI	InChI=1S/C76H40B3F4N3O6S3/c80-52-24-14-25-53(81)71(52)84-56-38-58-50(36-48(56)78-68-59(84)30-43(88-40-16-4-1-5-17-40)34-64(68)92-73-46-22-10-12-28-65(46)94-75(73)78)77-51-37-49-57(39-62(51)91-63-33-44(32-61(69(63)77)86(58)87)89-41-18-6-2-7-19-41)85(72-54(82)26-15-27-55(72)83)60-31-45(90-42-20-8-3-9-21-42)35-67-70(60)79(49)76-74(93-67)47-23-11-13-29-66(47)95-76/h1-39,87H
InChIKey	JGAPUJWDEKEQJY-UHFFFAOYSA-N
XLogP	15.68
TPSA	76.10 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.80
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(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 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The IUPAC name of 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (CID 162714238) is 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

What is the SMILES notation for 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The canonical SMILES for 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is ON1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(Oc6ccccc6)cc1c42)N(c1c(F)cccc1F)c1cc(Oc2ccccc2)cc2c1B5c1sc4ccccc4c1S2)B1c2sc4ccccc4c2Oc2cc(Oc4ccccc4)cc(c21)N3c1c(F)cccc1F.

What is the InChIKey of 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The InChIKey is JGAPUJWDEKEQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H40B3F4N3O6S3/c80-52-24-14-25-53(81)71(52)84-56-38-58-50(36-48(56)78-68-59(84)30-43(88-40-16-4-1-5-17-40)34-64(68)92-73-46-22-10-12-28-65(46)94-75(73)78)77-51-37-49-57(39-62(51)91-63-33-44(32-61(69(63)77)86(58)87)89-41-18-6-2-7-19-41)85(72-54(82)26-15-27-55(72)83)60-31-45(90-42-20-8-3-9-21-42)35-67-70(60)79(49)76-74(93-67)47-23-11-13-29-66(47)95-76/h1-39,87H.

What are the key properties of 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

Where does this data come from?

All data for 21,35-bis(2,6-difluorophenyl)-25-hydroxy-18,28,38-triphenoxy-15,31-dioxa-7,41,49-trithia-21,25,35-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is sourced from PubChem (CID 162714238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).