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

C35H24BN3O2 — CID 167514342

IUPAC6-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
SMILESCC(C)(C)c1ccc2c(c1)c(=O)n1n2-c2cc3c(oc4ccccc43)c3c2B1c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C35H24BN3O2/c1-35(2,3)19-15-16-27-24(17-19)34(40)39-36-25-12-8-11-22-20-9-4-6-13-26(20)37(31(22)25)32-30(36)28(38(27)39)18-23-21-10-5-7-14-29(21)41-33(23)32/h4-18H,1-3H3
InChIKeySBPBATYPYYJPJI-UHFFFAOYSA-N
MW529.41 g/mol
LogP6.37
Rot. Bonds

About 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

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 (PubChem CID 167514342) has the molecular formula C35H24BN3O2 and a molecular weight of 529.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID167514342
Molecular FormulaC35H24BN3O2
Molecular Weight529.41 g/mol
Exact Mass529.20
IUPAC Name6-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
SMILESCC(C)(C)c1ccc2c(c1)c(=O)n1n2-c2cc3c(oc4ccccc43)c3c2B1c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C35H24BN3O2/c1-35(2,3)19-15-16-27-24(17-19)34(40)39-36-25-12-8-11-22-20-9-4-6-13-26(20)37(31(22)25)32-30(36)28(38(27)39)18-23-21-10-5-7-14-29(21)41-33(23)32/h4-18H,1-3H3
InChIKeySBPBATYPYYJPJI-UHFFFAOYSA-N
XLogP6.37
TPSA45.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

22-(2,7-ditert-butylcarbazol-9-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene
CID 168759343
13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 156881636
28-tert-butyl-8-phenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168776061
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
11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene
CID 176762159
17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene
CID 174130168
6,11-ditert-butyl-26-dibenzofuran-2-yl-23,36-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.029,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14(40),15,17,19,21,24,27,29(37),30,32,34,38-octadecaene
CID 174130078
8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-oxa-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine
CID 176813654
18,40-ditert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene
CID 176851754
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
5,39-ditert-butyl-12-(4-tert-butylphenyl)-9,22,34-trioxa-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.016,21.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,16,18,20,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene
CID 174121453
22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
CID 174127094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)c(=O)n1n2-c2cc3c(oc4ccccc43)c3c2B1c1cccc2c4ccccc4n-3c12.
What is the InChIKey of 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?
The InChIKey is SBPBATYPYYJPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BN3O2/c1-35(2,3)19-15-16-27-24(17-19)34(40)39-36-25-12-8-11-22-20-9-4-6-13-26(20)37(31(22)25)32-30(36)28(38(27)39)18-23-21-10-5-7-14-29(21)41-33(23)32/h4-18H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 529.41 g/mol, XLogP of 6.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167514342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).