21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene

C40H26BF2N3O — CID 170524574

IUPAC21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene
SMILESCc1cc(C)c(B2c3cc4c(cc3-n3c5c2cc2c6c(ccc(c65)n5c6cc(F)c(F)cc6nc35)CC2)oc2ccccc24)c(C)c1
InChIInChI=1S/C40H26BF2N3O/c1-19-12-20(2)38(21(3)13-19)41-26-15-25-24-6-4-5-7-34(24)47-35(25)18-32(26)46-39-27(41)14-23-9-8-22-10-11-31(37(39)36(22)23)45-33-17-29(43)28(42)16-30(33)44-40(45)46/h4-7,10-18H,8-9H2,1-3H3
InChIKeyCFJJYSITXQJMGT-UHFFFAOYSA-N
MW613.48 g/mol
LogP7.62
Rot. Bonds1

About 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene

21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene (PubChem CID 170524574) has the molecular formula C40H26BF2N3O and a molecular weight of 613.48 g/mol. Its IUPAC name is 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene.

Molecular Properties

Compound Name21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene
PubChem CID170524574
Molecular FormulaC40H26BF2N3O
Molecular Weight613.48 g/mol
Exact Mass613.21
IUPAC Name21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene
SMILESCc1cc(C)c(B2c3cc4c(cc3-n3c5c2cc2c6c(ccc(c65)n5c6cc(F)c(F)cc6nc35)CC2)oc2ccccc24)c(C)c1
InChIInChI=1S/C40H26BF2N3O/c1-19-12-20(2)38(21(3)13-19)41-26-15-25-24-6-4-5-7-34(24)47-35(25)18-32(26)46-39-27(41)14-23-9-8-22-10-11-31(37(39)36(22)23)45-33-17-29(43)28(42)16-30(33)44-40(45)46/h4-7,10-18H,8-9H2,1-3H3
InChIKeyCFJJYSITXQJMGT-UHFFFAOYSA-N
XLogP7.62
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.48
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene with MolForge

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Related Compounds

12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene
CID 153425032
23-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-1,3,14-triaza-23-boradecacyclo[17.17.2.02,14.04,13.05,10.015,38.022,37.024,36.025,33.027,32]octatriaconta-2,4(13),5(10),11,15,17,19(38),20,22(37),24(36),25(33),27,29,31,34-pentadecaene
CID 170524591
4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene
CID 163254340
9,14,24,29-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6(11),7,9,12(34),13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 176615375
18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene
CID 163254377
17,18,20,21-tetramethyl-15-phenyl-12-oxa-1,24,31-triaza-15-boranonacyclo[17.13.2.02,14.05,13.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2(14),3,5(13),6,8,10,16(33),17,19,21,23(34),25,27,29,31-pentadecaene
CID 163254398
16-(2,4,6-trimethylphenyl)-12-oxa-28-thia-1,3-diaza-16-boraoctacyclo[13.11.1.12,24.04,27.05,13.06,11.017,26.020,25]octacosa-2,4(27),5(13),6,8,10,14,17(26),18,20(25),21,23-dodecaene
CID 170524557
21,26-di(dibenzofuran-3-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.039,52.040,45.046,51.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40,42,44,46,48,50,52-heptacosaene
CID 176875543
8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene
CID 153424844
11,35-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 170519844
7,26-dioxa-1,3,17,23,37-pentazaundecacyclo[20.16.1.02,17.04,16.06,14.08,13.018,39.023,38.024,36.025,33.027,32]nonatriaconta-2,4(16),5,8,10,12,14,18(39),19,21,24(36),25(33),27,29,31,34,37-heptadecaene
CID 146652530
21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene
CID 176875812

Frequently Asked Questions

What is the IUPAC name of 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene?
The IUPAC name of 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene (CID 170524574) is 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene.
What is the SMILES notation for 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene?
The canonical SMILES for 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene is Cc1cc(C)c(B2c3cc4c(cc3-n3c5c2cc2c6c(ccc(c65)n5c6cc(F)c(F)cc6nc35)CC2)oc2ccccc24)c(C)c1.
What is the InChIKey of 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene?
The InChIKey is CFJJYSITXQJMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26BF2N3O/c1-19-12-20(2)38(21(3)13-19)41-26-15-25-24-6-4-5-7-34(24)47-35(25)18-32(26)46-39-27(41)14-23-9-8-22-10-11-31(37(39)36(22)23)45-33-17-29(43)28(42)16-30(33)44-40(45)46/h4-7,10-18H,8-9H2,1-3H3.
What are the key properties of 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene?
21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene has a molecular weight of 613.48 g/mol, XLogP of 7.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-difluoro-2-(2,4,6-trimethylphenyl)-12-oxa-16,18,25-triaza-2-boradecacyclo[30.3.1.03,15.05,13.06,11.016,35.017,25.019,24.026,34.029,33]hexatriaconta-1(35),3,5(13),6,8,10,14,17,19,21,23,26(34),27,29(33),32(36)-pentadecaene is sourced from PubChem (CID 170524574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).