dimethyl(1-phenylheptadecan-2-yl)borane

C25H45B — CID 174876505

IUPACdimethyl(1-phenylheptadecan-2-yl)borane
SMILESCCCCCCCCCCCCCCCC(Cc1ccccc1)B(C)C
InChIInChI=1S/C25H45B/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26(2)3)23-24-20-17-16-18-21-24/h16-18,20-21,25H,4-15,19,22-23H2,1-3H3
InChIKeyBCJIGUOETDIGPX-UHFFFAOYSA-N
MW356.45 g/mol
LogP8.84
Rot. Bonds17

About dimethyl(1-phenylheptadecan-2-yl)borane

dimethyl(1-phenylheptadecan-2-yl)borane (PubChem CID 174876505) has the molecular formula C25H45B and a molecular weight of 356.45 g/mol. Its IUPAC name is dimethyl(1-phenylheptadecan-2-yl)borane.

Molecular Properties

Compound Namedimethyl(1-phenylheptadecan-2-yl)borane
PubChem CID174876505
Molecular FormulaC25H45B
Molecular Weight356.45 g/mol
Exact Mass356.36
IUPAC Namedimethyl(1-phenylheptadecan-2-yl)borane
SMILESCCCCCCCCCCCCCCCC(Cc1ccccc1)B(C)C
InChIInChI=1S/C25H45B/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26(2)3)23-24-20-17-16-18-21-24/h16-18,20-21,25H,4-15,19,22-23H2,1-3H3
InChIKeyBCJIGUOETDIGPX-UHFFFAOYSA-N
XLogP8.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-benzyltetradecylbenzene
CID 22920205
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-bromotridecylbenzene
CID 65427778
1-phenylundecan-2-ylbenzene
CID 22919994
1-phenyltridecan-2-ylbenzene
CID 22919631
ethane;2-methylheptylbenzene
CID 142204161
N,N-dimethyl-1-phenyltricosan-2-amine
CID 18949477
2-methoxyoctylbenzene
CID 102054372
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
2-benzyloctadecan-1-ol
CID 67814123
N-methyl-1-phenyldecan-2-amine
CID 63412341

Frequently Asked Questions

What is the IUPAC name of dimethyl(1-phenylheptadecan-2-yl)borane?
The IUPAC name of dimethyl(1-phenylheptadecan-2-yl)borane (CID 174876505) is dimethyl(1-phenylheptadecan-2-yl)borane.
What is the SMILES notation for dimethyl(1-phenylheptadecan-2-yl)borane?
The canonical SMILES for dimethyl(1-phenylheptadecan-2-yl)borane is CCCCCCCCCCCCCCCC(Cc1ccccc1)B(C)C.
What is the InChIKey of dimethyl(1-phenylheptadecan-2-yl)borane?
The InChIKey is BCJIGUOETDIGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45B/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26(2)3)23-24-20-17-16-18-21-24/h16-18,20-21,25H,4-15,19,22-23H2,1-3H3.
What are the key properties of dimethyl(1-phenylheptadecan-2-yl)borane?
dimethyl(1-phenylheptadecan-2-yl)borane has a molecular weight of 356.45 g/mol, XLogP of 8.84, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(1-phenylheptadecan-2-yl)borane is sourced from PubChem (CID 174876505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).