4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid

C31H39BO2 — CID 123450383

IUPAC4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1B(c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C31H39BO2/c1-15-13-27(31(33)34)14-16(2)28(15)32(29-23(9)19(5)17(3)20(6)24(29)10)30-25(11)21(7)18(4)22(8)26(30)12/h13-14H,1-12H3,(H,33,34)
InChIKeyKJLGXRSWYAIHPE-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.60
Rot. Bonds4

About 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid

4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid (PubChem CID 123450383) has the molecular formula C31H39BO2 and a molecular weight of 454.46 g/mol. Its IUPAC name is 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid
PubChem CID123450383
Molecular FormulaC31H39BO2
Molecular Weight454.46 g/mol
Exact Mass454.30
IUPAC Name4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1B(c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C31H39BO2/c1-15-13-27(31(33)34)14-16(2)28(15)32(29-23(9)19(5)17(3)20(6)24(29)10)30-25(11)21(7)18(4)22(8)26(30)12/h13-14H,1-12H3,(H,33,34)
InChIKeyKJLGXRSWYAIHPE-UHFFFAOYSA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid
CID 123636842
5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid
CID 123891293
3-iodo-4,5-dimethylbenzoic acid
CID 81431069
CID 88981882
CID 88981882
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
CID 117284500
3,4-dimethyl-5-(3-oxopropyl)benzoic acid
CID 117294638
3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
CID 117317911
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate
CID 157211788
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854

Frequently Asked Questions

What is the IUPAC name of 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid?
The IUPAC name of 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid (CID 123450383) is 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1B(c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid?
The InChIKey is KJLGXRSWYAIHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BO2/c1-15-13-27(31(33)34)14-16(2)28(15)32(29-23(9)19(5)17(3)20(6)24(29)10)30-25(11)21(7)18(4)22(8)26(30)12/h13-14H,1-12H3,(H,33,34).
What are the key properties of 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid?
4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid has a molecular weight of 454.46 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid is sourced from PubChem (CID 123450383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).