5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole

C26H23B — CID 142355960

IUPAC5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole
SMILESCc1ccccc1-c1cc(B2C3=CCCC=C3c3ccccc32)ccc1C
InChIInChI=1S/C26H23B/c1-18-9-3-4-10-21(18)24-17-20(16-15-19(24)2)27-25-13-7-5-11-22(25)23-12-6-8-14-26(23)27/h3-5,7,9-17H,6,8H2,1-2H3
InChIKeyQRXAUDJUMGXDAJ-UHFFFAOYSA-N
MW346.28 g/mol
LogP5.24
Rot. Bonds2

About 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole

5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole (PubChem CID 142355960) has the molecular formula C26H23B and a molecular weight of 346.28 g/mol. Its IUPAC name is 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole.

Molecular Properties

Compound Name5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole
PubChem CID142355960
Molecular FormulaC26H23B
Molecular Weight346.28 g/mol
Exact Mass346.19
IUPAC Name5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole
SMILESCc1ccccc1-c1cc(B2C3=CCCC=C3c3ccccc32)ccc1C
InChIInChI=1S/C26H23B/c1-18-9-3-4-10-21(18)24-17-20(16-15-19(24)2)27-25-13-7-5-11-22(25)23-12-6-8-14-26(23)27/h3-5,7,9-17H,6,8H2,1-2H3
InChIKeyQRXAUDJUMGXDAJ-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.28
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(6-methylcyclohexa-1,5-dien-1-yl)benzene
CID 123864976
7,9,9-trimethyl-6-(2-methylphenyl)-2,3-dihydrofluorene
CID 145017109
2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium
CID 170537769
10-[2-(2-methylphenyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 164748077
CID 143613494
CID 143613494
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
1,4-bis[2-methyl-5-(2-methylphenyl)phenyl]-2,5-bis(2-methylphenyl)benzene
CID 59609351
ethane;1-methyl-2-(2-methylphenyl)-4-[(E)-prop-1-enyl]benzene
CID 90727526
butane;1,4-dimethyl-2-(2-methylphenyl)benzene
CID 142975298
dimethylsilane;1-methyl-2-(2-methylphenyl)benzene
CID 162166796
1-methyl-4-[2-methyl-3-(2-methylphenyl)phenyl]-2-(2-methylphenyl)benzene
CID 144952887
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole?
The IUPAC name of 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole (CID 142355960) is 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole.
What is the SMILES notation for 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole?
The canonical SMILES for 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole is Cc1ccccc1-c1cc(B2C3=CCCC=C3c3ccccc32)ccc1C.
What is the InChIKey of 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole?
The InChIKey is QRXAUDJUMGXDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23B/c1-18-9-3-4-10-21(18)24-17-20(16-15-19(24)2)27-25-13-7-5-11-22(25)23-12-6-8-14-26(23)27/h3-5,7,9-17H,6,8H2,1-2H3.
What are the key properties of 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole?
5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole has a molecular weight of 346.28 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole is sourced from PubChem (CID 142355960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).