4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane

C33H35BO — CID 145170093

IUPAC4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane
SMILESCc1ccccc1-c1cc(-c2ccc(B3CC(C)(C)C(C)(C)O3)cc2)cc(-c2ccccc2)c1C
InChIInChI=1S/C33H35BO/c1-23-12-10-11-15-29(23)31-21-27(20-30(24(31)2)26-13-8-7-9-14-26)25-16-18-28(19-17-25)34-22-32(3,4)33(5,6)35-34/h7-21H,22H2,1-6H3
InChIKeyWSVWYBUQCHITAC-UHFFFAOYSA-N
MW458.45 g/mol
LogP8.34
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane

4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane (PubChem CID 145170093) has the molecular formula C33H35BO and a molecular weight of 458.45 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane
PubChem CID145170093
Molecular FormulaC33H35BO
Molecular Weight458.45 g/mol
Exact Mass458.28
IUPAC Name4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane
SMILESCc1ccccc1-c1cc(-c2ccc(B3CC(C)(C)C(C)(C)O3)cc2)cc(-c2ccccc2)c1C
InChIInChI=1S/C33H35BO/c1-23-12-10-11-15-29(23)31-21-27(20-30(24(31)2)26-13-8-7-9-14-26)25-16-18-28(19-17-25)34-22-32(3,4)33(5,6)35-34/h7-21H,22H2,1-6H3
InChIKeyWSVWYBUQCHITAC-UHFFFAOYSA-N
XLogP8.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 58.34
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

4,4,5,5-tetramethyl-2-phenyloxaborolane
CID 91532624
2-(9H-fluoren-2-yl)-4,4,5,5-tetramethyloxaborolane
CID 161277779
5-(3,5-diphenylphenyl)-2-methyl-1,3-diphenylbenzene
CID 58760870
1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline
CID 144831057
4-(2-methylphenyl)-1,2-diphenylbenzene
CID 59171693
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
1-methyl-4-[2-methyl-3-(2-methylphenyl)phenyl]-2-(2-methylphenyl)benzene
CID 144952887

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane (CID 145170093) is 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane is Cc1ccccc1-c1cc(-c2ccc(B3CC(C)(C)C(C)(C)O3)cc2)cc(-c2ccccc2)c1C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane?
The InChIKey is WSVWYBUQCHITAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BO/c1-23-12-10-11-15-29(23)31-21-27(20-30(24(31)2)26-13-8-7-9-14-26)25-16-18-28(19-17-25)34-22-32(3,4)33(5,6)35-34/h7-21H,22H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane?
4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane has a molecular weight of 458.45 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[4-methyl-3-(2-methylphenyl)-5-phenylphenyl]phenyl]oxaborolane is sourced from PubChem (CID 145170093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).