tris(2-phenylcyclohexyl) borate

C36H45BO3 — CID 21573

IUPACtris(2-phenylcyclohexyl) borate
SMILESc1ccc(C2CCCCC2OB(OC2CCCCC2c2ccccc2)OC2CCCCC2c2ccccc2)cc1
InChIInChI=1S/C36H45BO3/c1-4-16-28(17-5-1)31-22-10-13-25-34(31)38-37(39-35-26-14-11-23-32(35)29-18-6-2-7-19-29)40-36-27-15-12-24-33(36)30-20-8-3-9-21-30/h1-9,16-21,31-36H,10-15,22-27H2
InChIKeyGHMDTEDTNDZHTB-UHFFFAOYSA-N
MW536.57 g/mol
LogP9.20
Rot. Bonds9

About tris(2-phenylcyclohexyl) borate

tris(2-phenylcyclohexyl) borate (PubChem CID 21573) has the molecular formula C36H45BO3 and a molecular weight of 536.57 g/mol. Its IUPAC name is tris(2-phenylcyclohexyl) borate.

Molecular Properties

Compound Nametris(2-phenylcyclohexyl) borate
PubChem CID21573
Molecular FormulaC36H45BO3
Molecular Weight536.57 g/mol
Exact Mass536.35
IUPAC Nametris(2-phenylcyclohexyl) borate
SMILESc1ccc(C2CCCCC2OB(OC2CCCCC2c2ccccc2)OC2CCCCC2c2ccccc2)cc1
InChIInChI=1S/C36H45BO3/c1-4-16-28(17-5-1)31-22-10-13-25-34(31)38-37(39-35-26-14-11-23-32(35)29-18-6-2-7-19-29)40-36-27-15-12-24-33(36)30-20-8-3-9-21-30/h1-9,16-21,31-36H,10-15,22-27H2
InChIKeyGHMDTEDTNDZHTB-UHFFFAOYSA-N
XLogP9.20
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 ≤ 59.20
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

Boric acid, tris(phenylcyclohexyl) ester
CID 3047563
Dicumylmethyl ether
CID 66849470
Benzenepropanol, beta-methyl-4-(1-methylethyl)-, 1,1',1''-triester with boric acid (H3BO3)
CID 103394
Tris[1,2,2,2-tetrakis(4-fluorophenyl)ethyl] borate
CID 56984611
Tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate
CID 56999884
Tris[1,2,2,2-tetrakis(2-fluorophenyl)ethyl] borate
CID 57323692
Fluoro(ditrityloxy)borane
CID 66996057
Bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)
CID 87374800
Bis(1,1,4,4,4-pentafluorobutyl)tin(2+);bis(2,2-diphenylethanolate)
CID 87374869
Tris[2,3,4-tris(2,3,4,5,6-pentafluorophenyl)-4-phenylcyclohexa-2,5-dien-1-yl] borate
CID 87635921
[2-(2,2-Diphenylethoxy)-1-phenylethyl]benzene
CID 15213441
(4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane
CID 10864114

Frequently Asked Questions

What is the IUPAC name of tris(2-phenylcyclohexyl) borate?
The IUPAC name of tris(2-phenylcyclohexyl) borate (CID 21573) is tris(2-phenylcyclohexyl) borate.
What is the SMILES notation for tris(2-phenylcyclohexyl) borate?
The canonical SMILES for tris(2-phenylcyclohexyl) borate is c1ccc(C2CCCCC2OB(OC2CCCCC2c2ccccc2)OC2CCCCC2c2ccccc2)cc1.
What is the InChIKey of tris(2-phenylcyclohexyl) borate?
The InChIKey is GHMDTEDTNDZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45BO3/c1-4-16-28(17-5-1)31-22-10-13-25-34(31)38-37(39-35-26-14-11-23-32(35)29-18-6-2-7-19-29)40-36-27-15-12-24-33(36)30-20-8-3-9-21-30/h1-9,16-21,31-36H,10-15,22-27H2.
What are the key properties of tris(2-phenylcyclohexyl) borate?
tris(2-phenylcyclohexyl) borate has a molecular weight of 536.57 g/mol, XLogP of 9.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-phenylcyclohexyl) borate is sourced from PubChem (CID 21573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).