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

C38H30BN3O — CID 167514228

IUPAC6-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
SMILESCC(C)(C)c1ccc2c(c1)c(=O)n1n2-c2ccc3c4cc5c(cc4n4c3c2B1c1ccccc1-4)C(C)(C)c1ccccc1-5
InChIInChI=1S/C38H30BN3O/c1-37(2,3)21-14-16-30-26(18-21)36(43)42-39-29-12-8-9-13-31(29)40-33-20-28-24(22-10-6-7-11-27(22)38(28,4)5)19-25(33)23-15-17-32(41(30)42)34(39)35(23)40/h6-20H,1-5H3
InChIKeyFPDNYUXAWCKRJJ-UHFFFAOYSA-N
MW555.49 g/mol
LogP6.77
Rot. Bonds

About 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

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 (PubChem CID 167514228) has the molecular formula C38H30BN3O and a molecular weight of 555.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID167514228
Molecular FormulaC38H30BN3O
Molecular Weight555.49 g/mol
Exact Mass555.25
IUPAC Name6-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
SMILESCC(C)(C)c1ccc2c(c1)c(=O)n1n2-c2ccc3c4cc5c(cc4n4c3c2B1c1ccccc1-4)C(C)(C)c1ccccc1-5
InChIInChI=1S/C38H30BN3O/c1-37(2,3)21-14-16-30-26(18-21)36(43)42-39-29-12-8-9-13-31(29)40-33-20-28-24(22-10-6-7-11-27(22)38(28,4)5)19-25(33)23-15-17-32(41(30)42)34(39)35(23)40/h6-20H,1-5H3
InChIKeyFPDNYUXAWCKRJJ-UHFFFAOYSA-N
XLogP6.77
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene
CID 174121857
6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one
CID 167514272
2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 121355720
41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene
CID 174121863
30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene
CID 174121764
19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene
CID 174118904
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
16-tert-butyl-12-(4-tert-butylphenyl)-25,25-dimethyl-12,20-diaza-13-boradecacyclo[18.16.2.02,11.04,9.013,37.014,19.021,33.024,32.026,31.034,38]octatriaconta-1(37),2,4,6,8,10,14(19),15,17,21(33),22,24(32),26,28,30,34(38),35-heptadecaene
CID 174128489
17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene
CID 174121686
33-tert-butyl-26-(4-tert-butylphenyl)-11,11,30,30-tetramethyl-19,20-diphenyl-21-oxa-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2,4(12),5,7,9,13,16,18(22),19,23,27,29(37),31(36),32,34,38,40(44),41-nonadecaene
CID 174121730
46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene
CID 174122502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)c(=O)n1n2-c2ccc3c4cc5c(cc4n4c3c2B1c1ccccc1-4)C(C)(C)c1ccccc1-5.
What is the InChIKey of 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?
The InChIKey is FPDNYUXAWCKRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BN3O/c1-37(2,3)21-14-16-30-26(18-21)36(43)42-39-29-12-8-9-13-31(29)40-33-20-28-24(22-10-6-7-11-27(22)38(28,4)5)19-25(33)23-15-17-32(41(30)42)34(39)35(23)40/h6-20H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 555.49 g/mol, XLogP of 6.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167514228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).