[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate

C36H45BO3 — CID 125124690

IUPAC[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate
SMILESc1ccc([C@H]2CCCC[C@@H]2OB(O[C@H]2CCCC[C@H]2c2ccccc2)O[C@@H]2CCCC[C@@H]2c2ccccc2)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/t31-,32-,33+,34-,35+,36+/m1/s1
InChIKeyGHMDTEDTNDZHTB-ITTUHDEKSA-N
MW536.57 g/mol
LogP9.20
Rot. Bonds9

About [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate

[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate (PubChem CID 125124690) has the molecular formula C36H45BO3 and a molecular weight of 536.57 g/mol. Its IUPAC name is [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate.

Molecular Properties

Compound Name[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate
PubChem CID125124690
Molecular FormulaC36H45BO3
Molecular Weight536.57 g/mol
Exact Mass536.35
IUPAC Name[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate
SMILESc1ccc([C@H]2CCCC[C@@H]2OB(O[C@H]2CCCC[C@H]2c2ccccc2)O[C@@H]2CCCC[C@@H]2c2ccccc2)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/t31-,32-,33+,34-,35+,36+/m1/s1
InChIKeyGHMDTEDTNDZHTB-ITTUHDEKSA-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

[(1R,2S)-2-phenylcyclohexyl]oxyphosphinite
CID 102484366
(2-phenylcyclohexyl) formate
CID 87286934
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1S,2R)-2-prop-2-enoxycyclohexyl]benzene
CID 11264404
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
trans-(1S,2R)-2-phenylcyclohexan-1-amine;hydrochloride
CID 21128019
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
[(1R,2S)-2-phenylcyclopentyl] methanesulfonate
CID 121416459
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate?
The IUPAC name of [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate (CID 125124690) is [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate.
What is the SMILES notation for [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate?
The canonical SMILES for [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate is c1ccc([C@H]2CCCC[C@@H]2OB(O[C@H]2CCCC[C@H]2c2ccccc2)O[C@@H]2CCCC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate?
The InChIKey is GHMDTEDTNDZHTB-ITTUHDEKSA-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/t31-,32-,33+,34-,35+,36+/m1/s1.
What are the key properties of [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate?
[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-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 [(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate is sourced from PubChem (CID 125124690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).