tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide

C44H48BN4O4- — CID 53355034

IUPACtetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide
SMILESCC1(C)COC(c2ccc([B-](c3ccc(C4=NC(C)(C)CO4)cc3)(c3ccc(C4=NC(C)(C)CO4)cc3)c3ccc(C4=NC(C)(C)CO4)cc3)cc2)=N1
InChIInChI=1S/C44H48BN4O4/c1-41(2)25-50-37(46-41)29-9-17-33(18-10-29)45(34-19-11-30(12-20-34)38-47-42(3,4)26-51-38,35-21-13-31(14-22-35)39-48-43(5,6)27-52-39)36-23-15-32(16-24-36)40-49-44(7,8)28-53-40/h9-24H,25-28H2,1-8H3/q-1
InChIKeyKEVYBZVQRMEELG-UHFFFAOYSA-N
MW707.70 g/mol
LogP5.29
Rot. Bonds8

About tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide

tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide (PubChem CID 53355034) has the molecular formula C44H48BN4O4- and a molecular weight of 707.70 g/mol. Its IUPAC name is tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide.

Molecular Properties

Compound Nametetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide
PubChem CID53355034
Molecular FormulaC44H48BN4O4-
Molecular Weight707.70 g/mol
Exact Mass707.38
IUPAC Nametetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide
SMILESCC1(C)COC(c2ccc([B-](c3ccc(C4=NC(C)(C)CO4)cc3)(c3ccc(C4=NC(C)(C)CO4)cc3)c3ccc(C4=NC(C)(C)CO4)cc3)cc2)=N1
InChIInChI=1S/C44H48BN4O4/c1-41(2)25-50-37(46-41)29-9-17-33(18-10-29)45(34-19-11-30(12-20-34)38-47-42(3,4)26-51-38,35-21-13-31(14-22-35)39-48-43(5,6)27-52-39)36-23-15-32(16-24-36)40-49-44(7,8)28-53-40/h9-24H,25-28H2,1-8H3/q-1
InChIKeyKEVYBZVQRMEELG-UHFFFAOYSA-N
XLogP5.29
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.70
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]diselanyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 11214314
2-[2-[[3-[[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selanylmethyl]phenyl]methylselanyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 100968970
2-[2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selanylethylselanyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 101807771
Tris[4-(4,4-dimethyl-2-oxazolinyl)-phenyl]bismuthine
CID 18626092
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole;4-methyl-2-[3-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole
CID 67994433
Bis[3-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]borinic acid
CID 69344007
2-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole;4-methyl-2-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole
CID 69870099
2-[3-[3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 135237425
2-[4-[3,5-bis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 135249587
2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 135250518
2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 135250544
2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 135250556

Frequently Asked Questions

What is the IUPAC name of tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide?
The IUPAC name of tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide (CID 53355034) is tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide.
What is the SMILES notation for tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide?
The canonical SMILES for tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide is CC1(C)COC(c2ccc([B-](c3ccc(C4=NC(C)(C)CO4)cc3)(c3ccc(C4=NC(C)(C)CO4)cc3)c3ccc(C4=NC(C)(C)CO4)cc3)cc2)=N1.
What is the InChIKey of tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide?
The InChIKey is KEVYBZVQRMEELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48BN4O4/c1-41(2)25-50-37(46-41)29-9-17-33(18-10-29)45(34-19-11-30(12-20-34)38-47-42(3,4)26-51-38,35-21-13-31(14-22-35)39-48-43(5,6)27-52-39)36-23-15-32(16-24-36)40-49-44(7,8)28-53-40/h9-24H,25-28H2,1-8H3/q-1.
What are the key properties of tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide?
tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide has a molecular weight of 707.70 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]boranuide is sourced from PubChem (CID 53355034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).