10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine

C31H24BN — CID 165160574

IUPAC10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
SMILESCN1c2ccccc2B(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C31H24BN/c1-33-29-21-10-8-19-27(29)32(28-20-9-11-22-30(28)33)31-25(23-13-4-2-5-14-23)17-12-18-26(31)24-15-6-3-7-16-24/h2-22H,1H3
InChIKeyWAMCZBCMYGOSKB-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.62
Rot. Bonds3

About 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine

10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine (PubChem CID 165160574) has the molecular formula C31H24BN and a molecular weight of 421.35 g/mol. Its IUPAC name is 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
PubChem CID165160574
Molecular FormulaC31H24BN
Molecular Weight421.35 g/mol
Exact Mass421.20
IUPAC Name10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
SMILESCN1c2ccccc2B(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C31H24BN/c1-33-29-21-10-8-19-27(29)32(28-20-9-11-22-30(28)33)31-25(23-13-4-2-5-14-23)17-12-18-26(31)24-15-6-3-7-16-24/h2-22H,1H3
InChIKeyWAMCZBCMYGOSKB-UHFFFAOYSA-N
XLogP5.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-10-[2-phenyl-6-[2-[[10-(2-phenylphenyl)benzo[b][1,4]benzazaborinin-5-yl]methyl]phenyl]phenyl]benzo[b][1,4]benzazaborinine
CID 174022126
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
10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511374
4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 140856002
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;8-phenyl-14-(2-phenylphenyl)-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 160796704
3,29-diphenyl-1-boraheptacyclo[16.12.1.02,7.08,13.014,31.019,24.025,30]hentriaconta-2,4,6,8,10,12,14(31),15,17,19,21,23,25,27,29-pentadecaene
CID 176803354
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
11-tert-butyl-8,14-dimethyl-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 162176185
10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine
CID 58511403
11-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-8,14-dimethyl-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 153293338
9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
CID 166568299
10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine
CID 163451787

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine?
The IUPAC name of 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine (CID 165160574) is 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine.
What is the SMILES notation for 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine?
The canonical SMILES for 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine is CN1c2ccccc2B(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21.
What is the InChIKey of 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine?
The InChIKey is WAMCZBCMYGOSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BN/c1-33-29-21-10-8-19-27(29)32(28-20-9-11-22-30(28)33)31-25(23-13-4-2-5-14-23)17-12-18-26(31)24-15-6-3-7-16-24/h2-22H,1H3.
What are the key properties of 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine?
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine has a molecular weight of 421.35 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 165160574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).