25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene — IUPAC name, SMILES, InChIKey & properties

Name: 25,31-bis(2,6-difluorophenyl)-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(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 25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (PubChem CID 162713885) has the molecular formula C58H27B3F4N2O4S2 and a molecular weight of 988.43 g/mol. Its IUPAC name is 25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

Molecular Properties

Compound Name	25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
PubChem CID	162713885
Molecular Formula	C58H27B3F4N2O4S2
Molecular Weight	988.43 g/mol
Exact Mass	988.16
IUPAC Name	25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
SMILES	Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4N(c4c(F)cccc4F)c4cccc1c42)Oc1cccc2c1B5c1sc4ccccc4c1O2)B1c2sc4ccccc4c2Oc2cccc(c21)O3
InChI	InChI=1S/C58H27B3F4N2O4S2/c62-34-12-5-13-35(63)53(34)66-38-16-7-17-39-50(38)59(30-24-32-46(26-40(30)66)68-42-18-8-20-44-51(42)60(32)57-55(70-44)28-10-1-3-22-48(28)72-57)31-25-33-47(27-41(31)67(39)54-36(64)14-6-15-37(54)65)69-43-19-9-21-45-52(43)61(33)58-56(71-45)29-11-2-4-23-49(29)73-58/h1-27H
InChIKey	NNQORPOPVHNVSQ-UHFFFAOYSA-N
XLogP	10.21
TPSA	43.40 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.43
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Analyze 25,31-bis(2,6-difluorophenyl)-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(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 25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The IUPAC name of 25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (CID 162713885) is 25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

What is the SMILES notation for 25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The canonical SMILES for 25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4N(c4c(F)cccc4F)c4cccc1c42)Oc1cccc2c1B5c1sc4ccccc4c1O2)B1c2sc4ccccc4c2Oc2cccc(c21)O3.

What is the InChIKey of 25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The InChIKey is NNQORPOPVHNVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H27B3F4N2O4S2/c62-34-12-5-13-35(63)53(34)66-38-16-7-17-39-50(38)59(30-24-32-46(26-40(30)66)68-42-18-8-20-44-51(42)60(32)57-55(70-44)28-10-1-3-22-48(28)72-57)31-25-33-47(27-41(31)67(39)54-36(64)14-6-15-37(54)65)69-43-19-9-21-45-52(43)61(33)58-56(71-45)29-11-2-4-23-49(29)73-58/h1-27H.

What are the key properties of 25,31-bis(2,6-difluorophenyl)-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(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 25,31-bis(2,6-difluorophenyl)-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(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is sourced from PubChem (CID 162713885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).