tris(1-phenylcyclohexyl) borate

C36H45BO3 — CID 3047563

IUPACtris(1-phenylcyclohexyl) borate
SMILESc1ccc(C2(OB(OC3(c4ccccc4)CCCCC3)OC3(c4ccccc4)CCCCC3)CCCCC2)cc1
InChIInChI=1S/C36H45BO3/c1-7-19-31(20-8-1)34(25-13-4-14-26-34)38-37(39-35(27-15-5-16-28-35)32-21-9-2-10-22-32)40-36(29-17-6-18-30-36)33-23-11-3-12-24-33/h1-3,7-12,19-24H,4-6,13-18,25-30H2
InChIKeyIJLIAQJSDJYXTP-UHFFFAOYSA-N
MW536.57 g/mol
LogP9.60
Rot. Bonds9

About tris(1-phenylcyclohexyl) borate

tris(1-phenylcyclohexyl) borate (PubChem CID 3047563) has the molecular formula C36H45BO3 and a molecular weight of 536.57 g/mol. Its IUPAC name is tris(1-phenylcyclohexyl) borate.

Molecular Properties

Compound Nametris(1-phenylcyclohexyl) borate
PubChem CID3047563
Molecular FormulaC36H45BO3
Molecular Weight536.57 g/mol
Exact Mass536.35
IUPAC Nametris(1-phenylcyclohexyl) borate
SMILESc1ccc(C2(OB(OC3(c4ccccc4)CCCCC3)OC3(c4ccccc4)CCCCC3)CCCCC2)cc1
InChIInChI=1S/C36H45BO3/c1-7-19-31(20-8-1)34(25-13-4-14-26-34)38-37(39-35(27-15-5-16-28-35)32-21-9-2-10-22-32)40-36(29-17-6-18-30-36)33-23-11-3-12-24-33/h1-3,7-12,19-24H,4-6,13-18,25-30H2
InChIKeyIJLIAQJSDJYXTP-UHFFFAOYSA-N
XLogP9.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1-phenylcyclohexyl) borate?
The IUPAC name of tris(1-phenylcyclohexyl) borate (CID 3047563) is tris(1-phenylcyclohexyl) borate.
What is the SMILES notation for tris(1-phenylcyclohexyl) borate?
The canonical SMILES for tris(1-phenylcyclohexyl) borate is c1ccc(C2(OB(OC3(c4ccccc4)CCCCC3)OC3(c4ccccc4)CCCCC3)CCCCC2)cc1.
What is the InChIKey of tris(1-phenylcyclohexyl) borate?
The InChIKey is IJLIAQJSDJYXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45BO3/c1-7-19-31(20-8-1)34(25-13-4-14-26-34)38-37(39-35(27-15-5-16-28-35)32-21-9-2-10-22-32)40-36(29-17-6-18-30-36)33-23-11-3-12-24-33/h1-3,7-12,19-24H,4-6,13-18,25-30H2.
What are the key properties of tris(1-phenylcyclohexyl) borate?
tris(1-phenylcyclohexyl) borate has a molecular weight of 536.57 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-phenylcyclohexyl) borate is sourced from PubChem (CID 3047563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).