10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine

C21H19BO — CID 167555800

IUPAC10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
SMILES[2H]C([2H])([2H])c1cc(C)cc(C)c1B1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H19BO/c1-14-12-15(2)21(16(3)13-14)22-17-8-4-6-10-19(17)23-20-11-7-5-9-18(20)22/h4-13H,1-3H3/i2D3
InChIKeyCZMSHVLRKIVRQM-BMSJAHLVSA-N
MW301.21 g/mol
LogP3.23
Rot. Bonds2

About 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine

10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine (PubChem CID 167555800) has the molecular formula C21H19BO and a molecular weight of 301.21 g/mol. Its IUPAC name is 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine.

Molecular Properties

Compound Name10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
PubChem CID167555800
Molecular FormulaC21H19BO
Molecular Weight301.21 g/mol
Exact Mass301.17
IUPAC Name10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
SMILES[2H]C([2H])([2H])c1cc(C)cc(C)c1B1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H19BO/c1-14-12-15(2)21(16(3)13-14)22-17-8-4-6-10-19(17)23-20-11-7-5-9-18(20)22/h4-13H,1-3H3/i2D3
InChIKeyCZMSHVLRKIVRQM-BMSJAHLVSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine 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

6,11-dimethyl-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 174071869
11-methyl-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;10-(4-methylphenyl)benzo[b][1,4]benzoxaborinine
CID 158699032
12,27-diphenyl-10,25-bis(2,4,6-trimethylphenyl)-3,18-dioxa-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
CID 169288437
5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene
CID 174034202
11-tert-butyl-6-methyl-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 174063264
N,N-bis(2,6-dimethylphenyl)-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-nonaen-11-amine
CID 156666846
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
3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 123300625
17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 146995169
10-[2-(2-methylphenyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 164748077
2-methyl-10-phenylbenzo[b][1,4]benzoxaborinine
CID 177073473

Frequently Asked Questions

What is the IUPAC name of 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine?
The IUPAC name of 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine (CID 167555800) is 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine.
What is the SMILES notation for 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine?
The canonical SMILES for 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine is [2H]C([2H])([2H])c1cc(C)cc(C)c1B1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine?
The InChIKey is CZMSHVLRKIVRQM-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H19BO/c1-14-12-15(2)21(16(3)13-14)22-17-8-4-6-10-19(17)23-20-11-7-5-9-18(20)22/h4-13H,1-3H3/i2D3.
What are the key properties of 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine?
10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine has a molecular weight of 301.21 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine is sourced from PubChem (CID 167555800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).