tris[4-(4-propylcyclohexyl)phenyl] borate

C45H63BO3 — CID 140819845

IUPACtris[4-(4-propylcyclohexyl)phenyl] borate
SMILESCCCC1CCC(c2ccc(OB(Oc3ccc(C4CCC(CCC)CC4)cc3)Oc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C45H63BO3/c1-4-7-34-10-16-37(17-11-34)40-22-28-43(29-23-40)47-46(48-44-30-24-41(25-31-44)38-18-12-35(8-5-2)13-19-38)49-45-32-26-42(27-33-45)39-20-14-36(9-6-3)15-21-39/h22-39H,4-21H2,1-3H3
InChIKeyXZOJBGLTFQOGSI-UHFFFAOYSA-N
MW662.81 g/mol
LogP13.43
Rot. Bonds15

About tris[4-(4-propylcyclohexyl)phenyl] borate

tris[4-(4-propylcyclohexyl)phenyl] borate (PubChem CID 140819845) has the molecular formula C45H63BO3 and a molecular weight of 662.81 g/mol. Its IUPAC name is tris[4-(4-propylcyclohexyl)phenyl] borate.

Molecular Properties

Compound Nametris[4-(4-propylcyclohexyl)phenyl] borate
PubChem CID140819845
Molecular FormulaC45H63BO3
Molecular Weight662.81 g/mol
Exact Mass662.49
IUPAC Nametris[4-(4-propylcyclohexyl)phenyl] borate
SMILESCCCC1CCC(c2ccc(OB(Oc3ccc(C4CCC(CCC)CC4)cc3)Oc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C45H63BO3/c1-4-7-34-10-16-37(17-11-34)40-22-28-43(29-23-40)47-46(48-44-30-24-41(25-31-44)38-18-12-35(8-5-2)13-19-38)49-45-32-26-42(27-33-45)39-20-14-36(9-6-3)15-21-39/h22-39H,4-21H2,1-3H3
InChIKeyXZOJBGLTFQOGSI-UHFFFAOYSA-N
XLogP13.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 513.43
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-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
1-methoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene;4-[4-(4-propylcyclohexyl)phenyl]phenol
CID 160756551
(4-propylcyclohexyl)benzene
CID 155887669
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
2,4-difluoro-1-[[4-(4-propylcyclohexyl)phenoxy]methyl]benzene
CID 67807199
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
dichloro-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silane
CID 123271377

Frequently Asked Questions

What is the IUPAC name of tris[4-(4-propylcyclohexyl)phenyl] borate?
The IUPAC name of tris[4-(4-propylcyclohexyl)phenyl] borate (CID 140819845) is tris[4-(4-propylcyclohexyl)phenyl] borate.
What is the SMILES notation for tris[4-(4-propylcyclohexyl)phenyl] borate?
The canonical SMILES for tris[4-(4-propylcyclohexyl)phenyl] borate is CCCC1CCC(c2ccc(OB(Oc3ccc(C4CCC(CCC)CC4)cc3)Oc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1.
What is the InChIKey of tris[4-(4-propylcyclohexyl)phenyl] borate?
The InChIKey is XZOJBGLTFQOGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63BO3/c1-4-7-34-10-16-37(17-11-34)40-22-28-43(29-23-40)47-46(48-44-30-24-41(25-31-44)38-18-12-35(8-5-2)13-19-38)49-45-32-26-42(27-33-45)39-20-14-36(9-6-3)15-21-39/h22-39H,4-21H2,1-3H3.
What are the key properties of tris[4-(4-propylcyclohexyl)phenyl] borate?
tris[4-(4-propylcyclohexyl)phenyl] borate has a molecular weight of 662.81 g/mol, XLogP of 13.43, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(4-propylcyclohexyl)phenyl] borate is sourced from PubChem (CID 140819845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).