boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)

C63H114BN3O3 — CID 173306733

IUPACboric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)
SMILESCCCCCCCCCCCC(Cc1ccccc1)N(C)C.CCCCCCCCCCCC(Cc1ccccc1)N(C)C.CCCCCCCCCCCC(Cc1ccccc1)N(C)C.OB(O)O
InChIInChI=1S/3C21H37N.BH3O3/c3*1-4-5-6-7-8-9-10-11-15-18-21(22(2)3)19-20-16-13-12-14-17-20;2-1(3)4/h3*12-14,16-17,21H,4-11,15,18-19H2,1-3H3;2-4H
InChIKeyGGVDCIIZTCPNGZ-UHFFFAOYSA-N
MW972.43 g/mol
LogP16.19
Rot. Bonds39

About boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)

boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine) (PubChem CID 173306733) has the molecular formula C63H114BN3O3 and a molecular weight of 972.43 g/mol. Its IUPAC name is boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine).

Molecular Properties

Compound Nameboric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)
PubChem CID173306733
Molecular FormulaC63H114BN3O3
Molecular Weight972.43 g/mol
Exact Mass971.90
IUPAC Nameboric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)
SMILESCCCCCCCCCCCC(Cc1ccccc1)N(C)C.CCCCCCCCCCCC(Cc1ccccc1)N(C)C.CCCCCCCCCCCC(Cc1ccccc1)N(C)C.OB(O)O
InChIInChI=1S/3C21H37N.BH3O3/c3*1-4-5-6-7-8-9-10-11-15-18-21(22(2)3)19-20-16-13-12-14-17-20;2-1(3)4/h3*12-14,16-17,21H,4-11,15,18-19H2,1-3H3;2-4H
InChIKeyGGVDCIIZTCPNGZ-UHFFFAOYSA-N
XLogP16.19
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.43
LogP ≤ 516.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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2-benzyltetradecylbenzene
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3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
1-phenyltridecan-2-yloxyboronic acid
CID 67602168
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584
2-benzyl-N,N-dimethyloctadecan-1-amine
CID 67604141
ethane;2-methylheptylbenzene
CID 142204161
2-benzyloctadecan-1-ol
CID 67814123
dimethyl(1-phenylheptadecan-2-yl)borane
CID 174876505

Frequently Asked Questions

What is the IUPAC name of boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)?
The IUPAC name of boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine) (CID 173306733) is boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine).
What is the SMILES notation for boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)?
The canonical SMILES for boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine) is CCCCCCCCCCCC(Cc1ccccc1)N(C)C.CCCCCCCCCCCC(Cc1ccccc1)N(C)C.CCCCCCCCCCCC(Cc1ccccc1)N(C)C.OB(O)O.
What is the InChIKey of boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)?
The InChIKey is GGVDCIIZTCPNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H37N.BH3O3/c3*1-4-5-6-7-8-9-10-11-15-18-21(22(2)3)19-20-16-13-12-14-17-20;2-1(3)4/h3*12-14,16-17,21H,4-11,15,18-19H2,1-3H3;2-4H.
What are the key properties of boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine)?
boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine) has a molecular weight of 972.43 g/mol, XLogP of 16.19, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(N,N-dimethyl-1-phenyltridecan-2-amine) is sourced from PubChem (CID 173306733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).