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

C22H13BO — CID 164930443

IUPAC12-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
SMILESc1ccc2c(c1)B1c3cc4ccccc4cc3Oc3cccc-2c31
InChIInChI=1S/C22H13BO/c1-2-7-15-13-21-19(12-14(15)6-1)23-18-10-4-3-8-16(18)17-9-5-11-20(24-21)22(17)23/h1-13H
InChIKeyOCXMUCOQXLMIHL-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.44
Rot. Bonds

About 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

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 (PubChem CID 164930443) has the molecular formula C22H13BO and a molecular weight of 304.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID164930443
Molecular FormulaC22H13BO
Molecular Weight304.16 g/mol
Exact Mass304.11
IUPAC Name12-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
SMILESc1ccc2c(c1)B1c3cc4ccccc4cc3Oc3cccc-2c31
InChIInChI=1S/C22H13BO/c1-2-7-15-13-21-19(12-14(15)6-1)23-18-10-4-3-8-16(18)17-9-5-11-20(24-21)22(17)23/h1-13H
InChIKeyOCXMUCOQXLMIHL-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123714623
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene
CID 172548406
15,21,34,40-tetraoxa-1,8-diboradodecacyclo[33.11.1.18,16.02,33.04,31.05,24.07,22.09,14.025,30.039,47.041,46.020,48]octatetraconta-2,4(31),5(24),6,9,11,13,16(48),17,19,22,25,27,29,32,35,37,39(47),41,43,45-henicosaene
CID 163600855
20,39-bis(2-phenylphenyl)-12,31-dioxa-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525327
8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;1,3-diphenoxybenzene
CID 159581069
11-[2-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293300
11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 165160530
N-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-N-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
CID 156761547
5-(fluoromethyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 142356948
13,32-diphenyl-7,26-dioxa-13,32-diaza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene;10,28-diphenyl-4,22-dioxa-10,28-diaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;11,28-diphenyl-5,22-dioxa-11,28-diaza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 163787504
20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 168811291

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)B1c3cc4ccccc4cc3Oc3cccc-2c31.
What is the InChIKey of 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?
The InChIKey is OCXMUCOQXLMIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BO/c1-2-7-15-13-21-19(12-14(15)6-1)23-18-10-4-3-8-16(18)17-9-5-11-20(24-21)22(17)23/h1-13H.
What are the key properties of 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?
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 has a molecular weight of 304.16 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164930443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).