4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one

C35H34BNO2 — CID 163254303

IUPAC4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one
SMILESCC(C)(C)c1cc2c3c(c1)-c1cc4cc(C(C)(C)C)cc5c4c4c1B3c1c-2cc(C(C)(C)C)cc1N4C(=O)O5
InChIInChI=1S/C35H34BNO2/c1-33(2,3)18-10-17-11-21-22-12-19(34(4,5)6)13-23-24-14-20(35(7,8)9)15-25-29(24)36(28(22)23)30(21)31-27(17)26(16-18)39-32(38)37(25)31/h10-16H,1-9H3
InChIKeyPJCCPRRDOUPONL-UHFFFAOYSA-N
MW511.47 g/mol
LogP7.17
Rot. Bonds

About 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one

4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one (PubChem CID 163254303) has the molecular formula C35H34BNO2 and a molecular weight of 511.47 g/mol. Its IUPAC name is 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one.

Molecular Properties

Compound Name4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one
PubChem CID163254303
Molecular FormulaC35H34BNO2
Molecular Weight511.47 g/mol
Exact Mass511.27
IUPAC Name4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one
SMILESCC(C)(C)c1cc2c3c(c1)-c1cc4cc(C(C)(C)C)cc5c4c4c1B3c1c-2cc(C(C)(C)C)cc1N4C(=O)O5
InChIInChI=1S/C35H34BNO2/c1-33(2,3)18-10-17-11-21-22-12-19(34(4,5)6)13-23-24-14-20(35(7,8)9)15-25-29(24)36(28(22)23)30(21)31-27(17)26(16-18)39-32(38)37(25)31/h10-16H,1-9H3
InChIKeyPJCCPRRDOUPONL-UHFFFAOYSA-N
XLogP7.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one with MolForge

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Related Compounds

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9,20,41,49-tetratert-butyl-27,34-diaza-1,13,24,37-tetraboraoctadecacyclo[33.17.1.12,6.03,34.04,27.05,13.07,12.011,15.014,26.017,25.018,23.024,29.028,33.032,37.036,44.038,43.046,53.047,52]tetrapentaconta-2(54),3,5,7(12),8,10,14(26),15,17(25),18(23),19,21,28,30,32,35,38(43),39,41,44,46(53),47(52),48,50-tetracosaene
CID 174025982
11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168847303
8-[2,6-bis(2-phenylphenyl)phenyl]-11-tert-butyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-one
CID 176790309
8-tert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377773
4,9,23,28-tetratert-butyl-16-carbazol-9-yl-15-N,15-N,17-N,17-N-tetraphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene-15,17-diamine
CID 174137192
9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene
CID 170525770
6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
CID 169287134
5,8-ditert-butyl-2,3-dihydrophenalen-1-one
CID 101144956
4,9,23,28-tetratert-butyl-15-carbazol-9-yl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 174137140
8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377774
24,29,34-tritert-butyl-5,53-diphenyl-13,45-dioxa-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2(59),3,5,7,9,11,14,16,18,20(25),21,23,27,29,31(57),33(38),34,36,39,41,43,46,48,50,52,54,56(58)-heptacosaene
CID 176832036

Frequently Asked Questions

What is the IUPAC name of 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one?
The IUPAC name of 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one (CID 163254303) is 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one.
What is the SMILES notation for 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one?
The canonical SMILES for 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one is CC(C)(C)c1cc2c3c(c1)-c1cc4cc(C(C)(C)C)cc5c4c4c1B3c1c-2cc(C(C)(C)C)cc1N4C(=O)O5.
What is the InChIKey of 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one?
The InChIKey is PJCCPRRDOUPONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BNO2/c1-33(2,3)18-10-17-11-21-22-12-19(34(4,5)6)13-23-24-14-20(35(7,8)9)15-25-29(24)36(28(22)23)30(21)31-27(17)26(16-18)39-32(38)37(25)31/h10-16H,1-9H3.
What are the key properties of 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one?
4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one has a molecular weight of 511.47 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,20-tritert-butyl-17-oxa-15-aza-8-boraoctacyclo[20.3.1.02,7.06,10.08,25.09,14.015,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,18(23),19,21,24-undecaen-16-one is sourced from PubChem (CID 163254303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).