tris(8-phenylmethoxyoctyl)borane

C45H69BO3 — CID 102473578

IUPACtris(8-phenylmethoxyoctyl)borane
SMILESc1ccc(COCCCCCCCCB(CCCCCCCCOCc2ccccc2)CCCCCCCCOCc2ccccc2)cc1
InChIInChI=1S/C45H69BO3/c1(4-10-25-37-47-40-43-28-16-13-17-29-43)7-22-34-46(35-23-8-2-5-11-26-38-48-41-44-30-18-14-19-31-44)36-24-9-3-6-12-27-39-49-42-45-32-20-15-21-33-45/h13-21,28-33H,1-12,22-27,34-42H2
InChIKeyDMUSVOPTRRFEJI-UHFFFAOYSA-N
MW668.86 g/mol
LogP13.15
Rot. Bonds33

About tris(8-phenylmethoxyoctyl)borane

tris(8-phenylmethoxyoctyl)borane (PubChem CID 102473578) has the molecular formula C45H69BO3 and a molecular weight of 668.86 g/mol. Its IUPAC name is tris(8-phenylmethoxyoctyl)borane.

Molecular Properties

Compound Nametris(8-phenylmethoxyoctyl)borane
PubChem CID102473578
Molecular FormulaC45H69BO3
Molecular Weight668.86 g/mol
Exact Mass668.53
IUPAC Nametris(8-phenylmethoxyoctyl)borane
SMILESc1ccc(COCCCCCCCCB(CCCCCCCCOCc2ccccc2)CCCCCCCCOCc2ccccc2)cc1
InChIInChI=1S/C45H69BO3/c1(4-10-25-37-47-40-43-28-16-13-17-29-43)7-22-34-46(35-23-8-2-5-11-26-38-48-41-44-30-18-14-19-31-44)36-24-9-3-6-12-27-39-49-42-45-32-20-15-21-33-45/h13-21,28-33H,1-12,22-27,34-42H2
InChIKeyDMUSVOPTRRFEJI-UHFFFAOYSA-N
XLogP13.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of tris(8-phenylmethoxyoctyl)borane?
The IUPAC name of tris(8-phenylmethoxyoctyl)borane (CID 102473578) is tris(8-phenylmethoxyoctyl)borane.
What is the SMILES notation for tris(8-phenylmethoxyoctyl)borane?
The canonical SMILES for tris(8-phenylmethoxyoctyl)borane is c1ccc(COCCCCCCCCB(CCCCCCCCOCc2ccccc2)CCCCCCCCOCc2ccccc2)cc1.
What is the InChIKey of tris(8-phenylmethoxyoctyl)borane?
The InChIKey is DMUSVOPTRRFEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69BO3/c1(4-10-25-37-47-40-43-28-16-13-17-29-43)7-22-34-46(35-23-8-2-5-11-26-38-48-41-44-30-18-14-19-31-44)36-24-9-3-6-12-27-39-49-42-45-32-20-15-21-33-45/h13-21,28-33H,1-12,22-27,34-42H2.
What are the key properties of tris(8-phenylmethoxyoctyl)borane?
tris(8-phenylmethoxyoctyl)borane has a molecular weight of 668.86 g/mol, XLogP of 13.15, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(8-phenylmethoxyoctyl)borane is sourced from PubChem (CID 102473578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).