tris(2,3,4-tributylphenyl) borate

C54H87BO3 — CID 68718164

IUPACtris(2,3,4-tributylphenyl) borate
SMILESCCCCc1ccc(OB(Oc2ccc(CCCC)c(CCCC)c2CCCC)Oc2ccc(CCCC)c(CCCC)c2CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C54H87BO3/c1-10-19-28-43-37-40-52(49(34-25-16-7)46(43)31-22-13-4)56-55(57-53-41-38-44(29-20-11-2)47(32-23-14-5)50(53)35-26-17-8)58-54-42-39-45(30-21-12-3)48(33-24-15-6)51(54)36-27-18-9/h37-42H,10-36H2,1-9H3
InChIKeyKVYJEGNMVKGERF-UHFFFAOYSA-N
MW795.10 g/mol
LogP16.29
Rot. Bonds33

About tris(2,3,4-tributylphenyl) borate

tris(2,3,4-tributylphenyl) borate (PubChem CID 68718164) has the molecular formula C54H87BO3 and a molecular weight of 795.10 g/mol. Its IUPAC name is tris(2,3,4-tributylphenyl) borate.

Molecular Properties

Compound Nametris(2,3,4-tributylphenyl) borate
PubChem CID68718164
Molecular FormulaC54H87BO3
Molecular Weight795.10 g/mol
Exact Mass794.67
IUPAC Nametris(2,3,4-tributylphenyl) borate
SMILESCCCCc1ccc(OB(Oc2ccc(CCCC)c(CCCC)c2CCCC)Oc2ccc(CCCC)c(CCCC)c2CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C54H87BO3/c1-10-19-28-43-37-40-52(49(34-25-16-7)46(43)31-22-13-4)56-55(57-53-41-38-44(29-20-11-2)47(32-23-14-5)50(53)35-26-17-8)58-54-42-39-45(30-21-12-3)48(33-24-15-6)51(54)36-27-18-9/h37-42H,10-36H2,1-9H3
InChIKeyKVYJEGNMVKGERF-UHFFFAOYSA-N
XLogP16.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.10
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrabutylbenzene
CID 11220391
(3,4-dibutyl-2-methylphenoxy)phosphane
CID 91430477
2,3,4-tris(2,3,4-tributylphenoxy)phenol
CID 67178539
3-benzyl-1,2-dibutyl-4-methoxybenzene
CID 70537049
(2,3,4-tripentylphenyl) dihydrogen phosphite
CID 141324371
2-[2-[2-[2-(2,3,4-tributylphenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 23465356
1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene
CID 141173851
phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)
CID 172726216
(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate
CID 67180491
[2,3,4-tri(nonyl)phenyl] hydrogen sulfite
CID 154149359
dihydroxy-sulfanylidene-(2,3,4-trihexylphenoxy)-λ5-phosphane
CID 23331135
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4-tributylphenyl) borate?
The IUPAC name of tris(2,3,4-tributylphenyl) borate (CID 68718164) is tris(2,3,4-tributylphenyl) borate.
What is the SMILES notation for tris(2,3,4-tributylphenyl) borate?
The canonical SMILES for tris(2,3,4-tributylphenyl) borate is CCCCc1ccc(OB(Oc2ccc(CCCC)c(CCCC)c2CCCC)Oc2ccc(CCCC)c(CCCC)c2CCCC)c(CCCC)c1CCCC.
What is the InChIKey of tris(2,3,4-tributylphenyl) borate?
The InChIKey is KVYJEGNMVKGERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87BO3/c1-10-19-28-43-37-40-52(49(34-25-16-7)46(43)31-22-13-4)56-55(57-53-41-38-44(29-20-11-2)47(32-23-14-5)50(53)35-26-17-8)58-54-42-39-45(30-21-12-3)48(33-24-15-6)51(54)36-27-18-9/h37-42H,10-36H2,1-9H3.
What are the key properties of tris(2,3,4-tributylphenyl) borate?
tris(2,3,4-tributylphenyl) borate has a molecular weight of 795.10 g/mol, XLogP of 16.29, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4-tributylphenyl) borate is sourced from PubChem (CID 68718164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).