8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C20H17B2NO2 — CID 174043301

IUPAC8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCOB1c2ccccc2N2c3ccccc3B(OC)c3cccc1c32
InChIInChI=1S/C20H17B2NO2/c1-24-21-14-8-3-5-12-18(14)23-19-13-6-4-9-15(19)22(25-2)17-11-7-10-16(21)20(17)23/h3-13H,1-2H3
InChIKeyNQVYFLFFPACXFL-UHFFFAOYSA-N
MW324.99 g/mol
LogP1.29
Rot. Bonds2

About 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 174043301) has the molecular formula C20H17B2NO2 and a molecular weight of 324.99 g/mol. Its IUPAC name is 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID174043301
Molecular FormulaC20H17B2NO2
Molecular Weight324.99 g/mol
Exact Mass325.14
IUPAC Name8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCOB1c2ccccc2N2c3ccccc3B(OC)c3cccc1c32
InChIInChI=1S/C20H17B2NO2/c1-24-21-14-8-3-5-12-18(14)23-19-13-6-4-9-15(19)22(25-2)17-11-7-10-16(21)20(17)23/h3-13H,1-2H3
InChIKeyNQVYFLFFPACXFL-UHFFFAOYSA-N
XLogP1.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.99
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

8-methoxy-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2,4,6,9(24),10,12,14,16,18,20,22-undecaene
CID 174043295
8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 156881705
5,10-dinaphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511426
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
13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15(33),16,18,22,24,26,28(34),29,31-pentadecaene
CID 167362148
4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 169068729
22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 170541005
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 169018568
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158286502
27-aza-20,34-diboratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 168811378

Frequently Asked Questions

What is the IUPAC name of 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 174043301) is 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is COB1c2ccccc2N2c3ccccc3B(OC)c3cccc1c32.
What is the InChIKey of 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is NQVYFLFFPACXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17B2NO2/c1-24-21-14-8-3-5-12-18(14)23-19-13-6-4-9-15(19)22(25-2)17-11-7-10-16(21)20(17)23/h3-13H,1-2H3.
What are the key properties of 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 324.99 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 174043301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).