11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene

C26H18BN — CID 159120964

IUPAC11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
SMILESCc1ccc2c(c1)-n1c3ccccc3c3ccc4c(c31)B2c1ccccc1C4
InChIInChI=1S/C26H18BN/c1-16-10-13-22-24(14-16)28-23-9-5-3-7-19(23)20-12-11-18-15-17-6-2-4-8-21(17)27(22)25(18)26(20)28/h2-14H,15H2,1H3
InChIKeyIARHLRFXBUQGRR-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.83
Rot. Bonds

About 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene

11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene (PubChem CID 159120964) has the molecular formula C26H18BN and a molecular weight of 355.25 g/mol. Its IUPAC name is 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene.

Molecular Properties

Compound Name11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
PubChem CID159120964
Molecular FormulaC26H18BN
Molecular Weight355.25 g/mol
Exact Mass355.15
IUPAC Name11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
SMILESCc1ccc2c(c1)-n1c3ccccc3c3ccc4c(c31)B2c1ccccc1C4
InChIInChI=1S/C26H18BN/c1-16-10-13-22-24(14-16)28-23-9-5-3-7-19(23)20-12-11-18-15-17-6-2-4-8-21(17)27(22)25(18)26(20)28/h2-14H,15H2,1H3
InChIKeyIARHLRFXBUQGRR-UHFFFAOYSA-N
XLogP3.83
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene with MolForge

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Related Compounds

11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159681186
1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene
CID 174139020
1,23-diaza-10,38-diboratridecacyclo[28.14.2.15,9.110,18.02,26.04,24.011,16.027,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2(26),3,5,7,9(48),11,13,15,18(47),19,21,24,27(45),28,30(46),32,34,36,39,41,43-henicosaene
CID 174139025
12-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159681185
18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 157088387
1,5-diaza-25-boraundecacyclo[18.17.1.15,12.125,33.02,19.04,17.06,11.024,38.026,31.016,40.037,39]tetraconta-2,4(17),6,8,10,12(40),13,15,18,20,22,24(38),26,28,30,33(39),34,36-octadecaene
CID 174139033
18-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15(20),16,18,21(25),22-dodecaene
CID 157054042
12-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene;13-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene;17-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene;18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 161401308
20,34-diaza-27-boratridecacyclo[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 172522319
1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene
CID 174139030
23,31-di(carbazol-9-yl)-20,34-diaza-27-boratridecacyclo[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(26),22,24,28(33),29,31,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 168811800
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795

Frequently Asked Questions

What is the IUPAC name of 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene?
The IUPAC name of 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene (CID 159120964) is 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene.
What is the SMILES notation for 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene?
The canonical SMILES for 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene is Cc1ccc2c(c1)-n1c3ccccc3c3ccc4c(c31)B2c1ccccc1C4.
What is the InChIKey of 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene?
The InChIKey is IARHLRFXBUQGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BN/c1-16-10-13-22-24(14-16)28-23-9-5-3-7-19(23)20-12-11-18-15-17-6-2-4-8-21(17)27(22)25(18)26(20)28/h2-14H,15H2,1H3.
What are the key properties of 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene?
11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene has a molecular weight of 355.25 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene is sourced from PubChem (CID 159120964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).