26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one

C38H30BN3O2 — CID 172537347

IUPAC26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one
SMILESCC(C)(C)c1ccc2c(c1)c(=O)n1n2-c2cccc3c2B1c1cccc2c1N3c1cc3c(cc1O2)-c1ccccc1C3(C)C
InChIInChI=1S/C38H30BN3O2/c1-37(2,3)21-16-17-28-24(18-21)36(43)42-39-27-12-8-15-32-35(27)40(29-13-9-14-30(34(29)39)41(28)42)31-20-26-23(19-33(31)44-32)22-10-6-7-11-25(22)38(26,4)5/h6-20H,1-5H3
InChIKeyBUUSPSLPQKAXEG-UHFFFAOYSA-N
MW571.49 g/mol
LogP7.25
Rot. Bonds

About 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one

26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one (PubChem CID 172537347) has the molecular formula C38H30BN3O2 and a molecular weight of 571.49 g/mol. Its IUPAC name is 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one.

Molecular Properties

Compound Name26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one
PubChem CID172537347
Molecular FormulaC38H30BN3O2
Molecular Weight571.49 g/mol
Exact Mass571.24
IUPAC Name26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one
SMILESCC(C)(C)c1ccc2c(c1)c(=O)n1n2-c2cccc3c2B1c1cccc2c1N3c1cc3c(cc1O2)-c1ccccc1C3(C)C
InChIInChI=1S/C38H30BN3O2/c1-37(2,3)21-16-17-28-24(18-21)36(43)42-39-27-12-8-15-32-35(27)40(29-13-9-14-30(34(29)39)41(28)42)31-20-26-23(19-33(31)44-32)22-10-6-7-11-25(22)38(26,4)5/h6-20H,1-5H3
InChIKeyBUUSPSLPQKAXEG-UHFFFAOYSA-N
XLogP7.25
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one with MolForge

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Related Compounds

6-tert-butyl-22,22-dimethyl-2,10,18-triaza-11-boradecacyclo[16.16.2.02,10.03,8.011,35.012,17.019,31.021,29.023,28.032,36]hexatriaconta-1(35),3(8),4,6,12,14,16,19,21(29),23,25,27,30,32(36),33-pentadecaen-9-one
CID 167514228
2-(2,6-diphenylphenyl)-12,12,20,20-tetramethyl-16-oxa-2-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
CID 126612072
25-tert-butyl-21-dibenzothiophen-2-yl-15-(9,9-dimethylfluoren-3-yl)-5,5-dimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene
CID 170519965
6-tert-butyl-20-oxa-2,10,23-triaza-1-boradecacyclo[20.12.1.123,30.02,10.04,9.011,35.013,21.014,19.024,29.034,36]hexatriaconta-4(9),5,7,11(35),12,14,16,18,21,24,26,28,30,32,34(36)-pentadecaen-3-one
CID 167514342
5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 176626895
25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 171745314
17-tert-butyl-33-(4-tert-butylphenyl)-29,29-dimethyl-7,7-diphenyl-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23,25,27,30-pentadecaene
CID 174124362
29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene
CID 168794743
3,6-ditert-butyl-9-[4,4-dimethyl-25-(2-methylbutan-2-yl)-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-yl]carbazole
CID 176626931
15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene
CID 174133268
N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine
CID 168794522
30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene
CID 174078219

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one?
The IUPAC name of 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one (CID 172537347) is 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one.
What is the SMILES notation for 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one?
The canonical SMILES for 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one is CC(C)(C)c1ccc2c(c1)c(=O)n1n2-c2cccc3c2B1c1cccc2c1N3c1cc3c(cc1O2)-c1ccccc1C3(C)C.
What is the InChIKey of 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one?
The InChIKey is BUUSPSLPQKAXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BN3O2/c1-37(2,3)21-16-17-28-24(18-21)36(43)42-39-27-12-8-15-32-35(27)40(29-13-9-14-30(34(29)39)41(28)42)31-20-26-23(19-33(31)44-32)22-10-6-7-11-25(22)38(26,4)5/h6-20H,1-5H3.
What are the key properties of 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one?
26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one has a molecular weight of 571.49 g/mol, XLogP of 7.25, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 26-tert-butyl-5,5-dimethyl-15-oxa-1,22,30-triaza-21-boradecacyclo[18.15.1.121,31.02,14.04,12.06,11.016,36.022,30.024,29.035,37]heptatriaconta-2(14),3,6,8,10,12,16,18,20(36),24(29),25,27,31(37),32,34-pentadecaen-23-one is sourced from PubChem (CID 172537347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).