[4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane

C52H41BO — CID 144579241

IUPAC[4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane
SMILESCc1ccccc1-c1cc(-c2ccc(B(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c(C)c(C)oc45)cc3)cc2)c2ccccc2c1C
InChIInChI=1S/C52H41BO/c1-34-13-8-9-16-45(34)50-33-51(49-18-11-10-17-46(49)36(50)3)41-25-31-44(32-26-41)53(42-27-21-39(22-28-42)38-14-6-5-7-15-38)43-29-23-40(24-30-43)48-20-12-19-47-35(2)37(4)54-52(47)48/h5-33H,1-4H3
InChIKeyAAQUQRSCFFKHLU-UHFFFAOYSA-N
MW692.71 g/mol
LogP12.00
Rot. Bonds7

About [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane

[4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane (PubChem CID 144579241) has the molecular formula C52H41BO and a molecular weight of 692.71 g/mol. Its IUPAC name is [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane.

Molecular Properties

Compound Name[4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane
PubChem CID144579241
Molecular FormulaC52H41BO
Molecular Weight692.71 g/mol
Exact Mass692.33
IUPAC Name[4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane
SMILESCc1ccccc1-c1cc(-c2ccc(B(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c(C)c(C)oc45)cc3)cc2)c2ccccc2c1C
InChIInChI=1S/C52H41BO/c1-34-13-8-9-16-45(34)50-33-51(49-18-11-10-17-46(49)36(50)3)41-25-31-44(32-26-41)53(42-27-21-39(22-28-42)38-14-6-5-7-15-38)43-29-23-40(24-30-43)48-20-12-19-47-35(2)37(4)54-52(47)48/h5-33H,1-4H3
InChIKeyAAQUQRSCFFKHLU-UHFFFAOYSA-N
XLogP12.00
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 512.00
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

9-[3-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-10-naphthalen-2-ylanthracene
CID 174112861
1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745
1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
4-(4-phenylphenyl)-6-triphenylen-2-yldibenzofuran
CID 118651099
N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-4-[4-methyl-3-(2-methylphenyl)phenyl]aniline;ethane;toluene
CID 144579180
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
6-(2-methylphenyl)-2-[2,4,6-trimethyl-3,5-bis[6-(2-methylphenyl)dibenzofuran-2-yl]phenyl]dibenzofuran
CID 130421072
N-(3-dibenzofuran-4-ylphenyl)-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline
CID 130250362
4-phenyl-6-[4-(4-propan-2-ylphenyl)phenyl]dibenzofuran
CID 67964041
2,4-diphenyl-6-[4-[4-(10-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine
CID 164834775
4-[3-(4-methylphenyl)-5-phenylphenyl]dibenzofuran
CID 70812680
1,1'-biphenyl;1,2-dimethyl-3-phenylbenzene
CID 173440409

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane?
The IUPAC name of [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane (CID 144579241) is [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane.
What is the SMILES notation for [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane?
The canonical SMILES for [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane is Cc1ccccc1-c1cc(-c2ccc(B(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c(C)c(C)oc45)cc3)cc2)c2ccccc2c1C.
What is the InChIKey of [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane?
The InChIKey is AAQUQRSCFFKHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BO/c1-34-13-8-9-16-45(34)50-33-51(49-18-11-10-17-46(49)36(50)3)41-25-31-44(32-26-41)53(42-27-21-39(22-28-42)38-14-6-5-7-15-38)43-29-23-40(24-30-43)48-20-12-19-47-35(2)37(4)54-52(47)48/h5-33H,1-4H3.
What are the key properties of [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane?
[4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane has a molecular weight of 692.71 g/mol, XLogP of 12.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethyl-1-benzofuran-7-yl)phenyl]-[4-[4-methyl-3-(2-methylphenyl)naphthalen-1-yl]phenyl]-(4-phenylphenyl)borane is sourced from PubChem (CID 144579241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).