14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one

C35H14B2N2O3 — CID 168741881

IUPAC14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one
SMILESO=C1N2c3cccc4c3B3c5c(cccc5-c5cc6cc7c8c(c6c2c53)N1c1cccc2c1B8c1c(cccc1-7)O2)O4
InChIInChI=1S/C35H14B2N2O3/c40-35-38-20-7-3-11-24-31(20)36-27-16(5-1-9-22(27)41-24)18-13-15-14-19-17-6-2-10-23-28(17)37-30(19)34(26(15)33(38)29(18)36)39(35)21-8-4-12-25(42-23)32(21)37/h1-14H
InChIKeyQXIIHDAERPYXFY-UHFFFAOYSA-N
MW532.13 g/mol
LogP4.08
Rot. Bonds

About 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one

14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one (PubChem CID 168741881) has the molecular formula C35H14B2N2O3 and a molecular weight of 532.13 g/mol. Its IUPAC name is 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one.

Molecular Properties

Compound Name14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one
PubChem CID168741881
Molecular FormulaC35H14B2N2O3
Molecular Weight532.13 g/mol
Exact Mass532.12
IUPAC Name14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one
SMILESO=C1N2c3cccc4c3B3c5c(cccc5-c5cc6cc7c8c(c6c2c53)N1c1cccc2c1B8c1c(cccc1-7)O2)O4
InChIInChI=1S/C35H14B2N2O3/c40-35-38-20-7-3-11-24-31(20)36-27-16(5-1-9-22(27)41-24)18-13-15-14-19-17-6-2-10-23-28(17)37-30(19)34(26(15)33(38)29(18)36)39(35)21-8-4-12-25(42-23)32(21)37/h1-14H
InChIKeyQXIIHDAERPYXFY-UHFFFAOYSA-N
XLogP4.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.13
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one with MolForge

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Related Compounds

10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one
CID 156863327
3,8,25,28,33,50-hexaoxa-15,40-diaza-18,43-diborapentadecacyclo[25.23.1.12,18.04,17.07,16.09,14.015,20.019,24.029,42.032,41.034,39.040,45.043,51.044,49.026,52]dopentaconta-1(51),2(52),4(17),5,7(16),9,11,13,19,21,23,26,29(42),30,32(41),34,36,38,44,46,48-henicosaene
CID 140848914
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
12,18,24,38,40,42-hexakis-phenyl-12,18,24,38,40,42-hexaza-5,31-diboradodecacyclo[21.15.1.13,7.15,13.129,33.02,21.04,19.06,11.025,30.031,39.032,37.017,41]dotetraconta-1,3,6(11),7,9,13(41),14,16,19,21,23(39),25,27,29,32,34,36-heptadecaene;7,13,18,34,40,45-hexaoxa-25,52-diaza-1,28-diborahexadecacyclo[33.19.1.18,12.02,33.03,52.04,31.06,29.014,27.017,26.019,24.025,30.039,55.041,54.044,53.046,51.028,56]hexapentaconta-2,4,6(29),8,10,12(56),14(27),15,17(26),19,21,23,30,32,35,37,39(55),41(54),42,44(53),46,48,50-tricosaene;16,16,42,42-tetramethyl-26,52-diphenyl-13,31,54,56-tetraoxa-26,52-diaza-6,38-diborahexadecacyclo[28.22.1.14,8.16,14.136,40.02,28.05,27.07,12.015,23.017,22.032,37.038,53.039,51.041,49.043,48.025,55]hexapentaconta-1(53),2,4,7,9,11,14,17,19,21,23,25(55),27,29,32(37),33,35,39(51),40,43,45,47,49-tricosaene
CID 161334569
17-phenyl-2,6-diaza-17,25-diboraundecacyclo[23.16.1.12,6.03,24.04,21.05,18.07,16.09,14.026,31.032,37.038,42]tritetraconta-1(41),3(24),4(21),5(18),7,9,11,13,15,19,22,26,28,30,32,34,36,38(42),39-nonadecaen-43-one
CID 168741977
18,19,19,20-tetramethyl-14-[4-(1,2,2,3-tetramethylbenzimidazol-5-yl)phenyl]-8-oxa-14,18,20-triaza-1-boraheptacyclo[11.10.1.02,7.03,22.09,24.015,23.017,21]tetracosa-2,4,6,9,11,13(24),15,17(21),22-nonaene
CID 166583568
9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene
CID 156793050
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
12-oxa-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4,6,8,10,13,15,17(24),18,20,22-undecaene
CID 164930443
methyl 22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carboxylate
CID 145373577
11-[9-(11-carbazol-9-yl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153490977
13,45-dioxa-20,26,32,38-tetraza-1,7,51-triboraheptadecacyclo[29.25.1.12,6.17,21.18,12.132,52.133,37.138,46.014,19.027,57.039,44.020,62.025,61.026,63.050,59.051,60.056,58]trihexaconta-2(63),3,5,8(62),9,11,14,16,18,21(61),22,24,27(57),28,30,33,35,37(60),39,41,43,46,48,50(59),52,54,56(58)-heptacosaene
CID 169037950

Frequently Asked Questions

What is the IUPAC name of 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one?
The IUPAC name of 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one (CID 168741881) is 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one.
What is the SMILES notation for 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one?
The canonical SMILES for 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one is O=C1N2c3cccc4c3B3c5c(cccc5-c5cc6cc7c8c(c6c2c53)N1c1cccc2c1B8c1c(cccc1-7)O2)O4.
What is the InChIKey of 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one?
The InChIKey is QXIIHDAERPYXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H14B2N2O3/c40-35-38-20-7-3-11-24-31(20)36-27-16(5-1-9-22(27)41-24)18-13-15-14-19-17-6-2-10-23-28(17)37-30(19)34(26(15)33(38)29(18)36)39(35)21-8-4-12-25(42-23)32(21)37/h1-14H.
What are the key properties of 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one?
14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one has a molecular weight of 532.13 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one is sourced from PubChem (CID 168741881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).