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

C23H16BNO — CID 174043295

IUPAC8-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
SMILESCOB1c2ccccc2-n2c3cc4ccccc4cc3c3cccc1c32
InChIInChI=1S/C23H16BNO/c1-26-24-19-10-4-5-12-21(19)25-22-14-16-8-3-2-7-15(16)13-18(22)17-9-6-11-20(24)23(17)25/h2-14H,1H3
InChIKeySEKNRAGQRLLFRS-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.00
Rot. Bonds1

About 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

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 (PubChem CID 174043295) has the molecular formula C23H16BNO and a molecular weight of 333.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID174043295
Molecular FormulaC23H16BNO
Molecular Weight333.20 g/mol
Exact Mass333.13
IUPAC Name8-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
SMILESCOB1c2ccccc2-n2c3cc4ccccc4cc3c3cccc1c32
InChIInChI=1S/C23H16BNO/c1-26-24-19-10-4-5-12-21(19)25-22-14-16-8-3-2-7-15(16)13-18(22)17-9-6-11-20(24)23(17)25/h2-14H,1H3
InChIKeySEKNRAGQRLLFRS-UHFFFAOYSA-N
XLogP4.00
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene
CID 153454510
20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
CID 162480636
20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
CID 162480662
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
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
20-dibenzofuran-2-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
CID 162480682
5-(3-benzo[a]carbazol-11-yl-2-bromophenyl)benzo[b]carbazole
CID 164534086
3,24-diphenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122464954
4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 156881585
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
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
13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile
CID 174064995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COB1c2ccccc2-n2c3cc4ccccc4cc3c3cccc1c32.
What is the InChIKey of 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?
The InChIKey is SEKNRAGQRLLFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BNO/c1-26-24-19-10-4-5-12-21(19)25-22-14-16-8-3-2-7-15(16)13-18(22)17-9-6-11-20(24)23(17)25/h2-14H,1H3.
What are the key properties of 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?
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 has a molecular weight of 333.20 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174043295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).