5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene

C41H29BF2N2 — CID 153424711

IUPAC5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
SMILESCc1cc(C)c(B2c3cc(F)ccc3N3c4cc5ccccc5cc4N(c4ccc(F)cc4)c4cc5ccccc5c2c43)c(C)c1
InChIInChI=1S/C41H29BF2N2/c1-24-18-25(2)39(26(3)19-24)42-34-23-31(44)14-17-35(34)46-37-21-28-9-5-4-8-27(28)20-36(37)45(32-15-12-30(43)13-16-32)38-22-29-10-6-7-11-33(29)40(42)41(38)46/h4-23H,1-3H3
InChIKeyGFKSMHVNUFTTMK-UHFFFAOYSA-N
MW598.51 g/mol
LogP9.28
Rot. Bonds2

About 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene

5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene (PubChem CID 153424711) has the molecular formula C41H29BF2N2 and a molecular weight of 598.51 g/mol. Its IUPAC name is 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
PubChem CID153424711
Molecular FormulaC41H29BF2N2
Molecular Weight598.51 g/mol
Exact Mass598.24
IUPAC Name5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
SMILESCc1cc(C)c(B2c3cc(F)ccc3N3c4cc5ccccc5cc4N(c4ccc(F)cc4)c4cc5ccccc5c2c43)c(C)c1
InChIInChI=1S/C41H29BF2N2/c1-24-18-25(2)39(26(3)19-24)42-34-23-31(44)14-17-35(34)46-37-21-28-9-5-4-8-27(28)20-36(37)45(32-15-12-30(43)13-16-32)38-22-29-10-6-7-11-33(29)40(42)41(38)46/h4-23H,1-3H3
InChIKeyGFKSMHVNUFTTMK-UHFFFAOYSA-N
XLogP9.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.51
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 162607480
N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine
CID 153424870
5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 153424912
5,22-dimethyl-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
CID 153424666
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
29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene
CID 153424546
12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene
CID 153424593
5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
CID 153425020
5,22-dipyridin-2-yl-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
CID 164836297
12-dibenzofuran-1-yl-22-(2,4,6-trimethylphenyl)-27-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.026,34.028,33]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24,26(34),28,30,32-hexadecaene
CID 153424910
2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
CID 20746431
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?
The IUPAC name of 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene (CID 153424711) is 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene.
What is the SMILES notation for 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?
The canonical SMILES for 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene is Cc1cc(C)c(B2c3cc(F)ccc3N3c4cc5ccccc5cc4N(c4ccc(F)cc4)c4cc5ccccc5c2c43)c(C)c1.
What is the InChIKey of 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?
The InChIKey is GFKSMHVNUFTTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29BF2N2/c1-24-18-25(2)39(26(3)19-24)42-34-23-31(44)14-17-35(34)46-37-21-28-9-5-4-8-27(28)20-36(37)45(32-15-12-30(43)13-16-32)38-22-29-10-6-7-11-33(29)40(42)41(38)46/h4-23H,1-3H3.
What are the key properties of 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?
5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene has a molecular weight of 598.51 g/mol, XLogP of 9.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene is sourced from PubChem (CID 153424711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).