tris(3-methyl-4-propoxyphenyl) borate

C30H39BO6 — CID 70231539

IUPACtris(3-methyl-4-propoxyphenyl) borate
SMILESCCCOc1ccc(OB(Oc2ccc(OCCC)c(C)c2)Oc2ccc(OCCC)c(C)c2)cc1C
InChIInChI=1S/C30H39BO6/c1-7-16-32-28-13-10-25(19-22(28)4)35-31(36-26-11-14-29(23(5)20-26)33-17-8-2)37-27-12-15-30(24(6)21-27)34-18-9-3/h10-15,19-21H,7-9,16-18H2,1-6H3
InChIKeyNBIQMXFTYQBPLY-UHFFFAOYSA-N
MW506.45 g/mol
LogP7.50
Rot. Bonds15

About tris(3-methyl-4-propoxyphenyl) borate

tris(3-methyl-4-propoxyphenyl) borate (PubChem CID 70231539) has the molecular formula C30H39BO6 and a molecular weight of 506.45 g/mol. Its IUPAC name is tris(3-methyl-4-propoxyphenyl) borate.

Molecular Properties

Compound Nametris(3-methyl-4-propoxyphenyl) borate
PubChem CID70231539
Molecular FormulaC30H39BO6
Molecular Weight506.45 g/mol
Exact Mass506.28
IUPAC Nametris(3-methyl-4-propoxyphenyl) borate
SMILESCCCOc1ccc(OB(Oc2ccc(OCCC)c(C)c2)Oc2ccc(OCCC)c(C)c2)cc1C
InChIInChI=1S/C30H39BO6/c1-7-16-32-28-13-10-25(19-22(28)4)35-31(36-26-11-14-29(23(5)20-26)33-17-8-2)37-27-12-15-30(24(6)21-27)34-18-9-3/h10-15,19-21H,7-9,16-18H2,1-6H3
InChIKeyNBIQMXFTYQBPLY-UHFFFAOYSA-N
XLogP7.50
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tris(3-methyl-4-propoxyphenyl) borate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 69201774
CID 69201774
2-(4-butoxy-3-methylphenoxy)-N-methylethanamine
CID 123497187
1,2-dimethyl-4-propoxybenzene
CID 23549082
(3-chloro-4-propoxyphenoxy)boronic acid
CID 142765671
1,4-bis(2-iodoethoxy)-2-methylbenzene;ethane
CID 142841816
5-ethyl-1H-imidazole;4-methoxy-2-methyl-1-propoxybenzene
CID 143737660
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
5-dioxidoboranyloxy-2-propoxybenzonitrile
CID 86756813
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
(3-methyl-4-propoxyphenyl)methylidenehydrazine
CID 168529274
2-methyl-1-nitroso-4-propoxybenzene
CID 88930655
bis(4-butoxy-3-methylphenyl)silyloxy-bis(4-butoxy-3-methylphenyl)silane
CID 137329614

Frequently Asked Questions

What is the IUPAC name of tris(3-methyl-4-propoxyphenyl) borate?
The IUPAC name of tris(3-methyl-4-propoxyphenyl) borate (CID 70231539) is tris(3-methyl-4-propoxyphenyl) borate.
What is the SMILES notation for tris(3-methyl-4-propoxyphenyl) borate?
The canonical SMILES for tris(3-methyl-4-propoxyphenyl) borate is CCCOc1ccc(OB(Oc2ccc(OCCC)c(C)c2)Oc2ccc(OCCC)c(C)c2)cc1C.
What is the InChIKey of tris(3-methyl-4-propoxyphenyl) borate?
The InChIKey is NBIQMXFTYQBPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BO6/c1-7-16-32-28-13-10-25(19-22(28)4)35-31(36-26-11-14-29(23(5)20-26)33-17-8-2)37-27-12-15-30(24(6)21-27)34-18-9-3/h10-15,19-21H,7-9,16-18H2,1-6H3.
What are the key properties of tris(3-methyl-4-propoxyphenyl) borate?
tris(3-methyl-4-propoxyphenyl) borate has a molecular weight of 506.45 g/mol, XLogP of 7.50, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methyl-4-propoxyphenyl) borate is sourced from PubChem (CID 70231539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).