5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C25H35BF2N3+ — CID 91416865

IUPAC5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESCCCCc1cccc(N2CCN3B2C(C)(CC)C(C)(CC)[n+]2cc(F)cc(F)c23)c1
InChIInChI=1S/C25H35BF2N3/c1-6-9-11-19-12-10-13-21(16-19)30-14-15-31-23-22(28)17-20(27)18-29(23)25(5,8-3)24(4,7-2)26(30)31/h10,12-13,16-18H,6-9,11,14-15H2,1-5H3/q+1
InChIKeyWORBWIIDXHBDLS-UHFFFAOYSA-N
MW426.38 g/mol
LogP5.72
Rot. Bonds6

About 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 91416865) has the molecular formula C25H35BF2N3+ and a molecular weight of 426.38 g/mol. Its IUPAC name is 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID91416865
Molecular FormulaC25H35BF2N3+
Molecular Weight426.38 g/mol
Exact Mass426.29
IUPAC Name5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESCCCCc1cccc(N2CCN3B2C(C)(CC)C(C)(CC)[n+]2cc(F)cc(F)c23)c1
InChIInChI=1S/C25H35BF2N3/c1-6-9-11-19-12-10-13-21(16-19)30-14-15-31-23-22(28)17-20(27)18-29(23)25(5,8-3)24(4,7-2)26(30)31/h10,12-13,16-18H,6-9,11,14-15H2,1-5H3/q+1
InChIKeyWORBWIIDXHBDLS-UHFFFAOYSA-N
XLogP5.72
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 91416865) is 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.
What is the SMILES notation for 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is CCCCc1cccc(N2CCN3B2C(C)(CC)C(C)(CC)[n+]2cc(F)cc(F)c23)c1.
What is the InChIKey of 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is WORBWIIDXHBDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BF2N3/c1-6-9-11-19-12-10-13-21(16-19)30-14-15-31-23-22(28)17-20(27)18-29(23)25(5,8-3)24(4,7-2)26(30)31/h10,12-13,16-18H,6-9,11,14-15H2,1-5H3/q+1.
What are the key properties of 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 426.38 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butylphenyl)-7,8-diethyl-11,13-difluoro-7,8-dimethyl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 91416865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).