1,2,3,4,5,6,7-heptamethylborepine

C13H21B — CID 101066149

IUPAC1,2,3,4,5,6,7-heptamethylborepine
SMILESCB1C(C)=C(C)C(C)=C(C)C(C)=C1C
InChIInChI=1S/C13H21B/c1-8-9(2)11(4)13(6)14(7)12(5)10(8)3/h1-7H3
InChIKeyQYZUEEYPSDPODS-UHFFFAOYSA-N
MW188.12 g/mol
LogP4.21
Rot. Bonds

About 1,2,3,4,5,6,7-heptamethylborepine

1,2,3,4,5,6,7-heptamethylborepine (PubChem CID 101066149) has the molecular formula C13H21B and a molecular weight of 188.12 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptamethylborepine.

Molecular Properties

Compound Name1,2,3,4,5,6,7-heptamethylborepine
PubChem CID101066149
Molecular FormulaC13H21B
Molecular Weight188.12 g/mol
Exact Mass188.17
IUPAC Name1,2,3,4,5,6,7-heptamethylborepine
SMILESCB1C(C)=C(C)C(C)=C(C)C(C)=C1C
InChIInChI=1S/C13H21B/c1-8-9(2)11(4)13(6)14(7)12(5)10(8)3/h1-7H3
InChIKeyQYZUEEYPSDPODS-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.12
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 635468
1,2,3,4,5-Pentamethylborole
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1,2,3,4,5,6-Hexamethylcyclohepta-1,3,5-triene
CID 12518386
Borane, diethyl(1-ethyl-2-methyl-1-butenyl)-, (Z)-
CID 5362753
Diethyl [(e)-1-ethyl-2-methyl-1-butenyl]borane
CID 15152785
(4E)-2,3,4,5-tetramethylhepta-2,4-diene
CID 18738646
CID 21304539
CID 21304539
CID 21335028
CID 21335028
2,3,4,5,6,7-Hexamethylocta-2,4,6-triene
CID 58944348
(4Z)-2,3,4,5-tetramethylhepta-2,4-diene
CID 59889955
CID 59964373
CID 59964373
2,3,4,5-Tetramethylhepta-2,4-diene
CID 73461532

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7-heptamethylborepine?
The IUPAC name of 1,2,3,4,5,6,7-heptamethylborepine (CID 101066149) is 1,2,3,4,5,6,7-heptamethylborepine.
What is the SMILES notation for 1,2,3,4,5,6,7-heptamethylborepine?
The canonical SMILES for 1,2,3,4,5,6,7-heptamethylborepine is CB1C(C)=C(C)C(C)=C(C)C(C)=C1C.
What is the InChIKey of 1,2,3,4,5,6,7-heptamethylborepine?
The InChIKey is QYZUEEYPSDPODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21B/c1-8-9(2)11(4)13(6)14(7)12(5)10(8)3/h1-7H3.
What are the key properties of 1,2,3,4,5,6,7-heptamethylborepine?
1,2,3,4,5,6,7-heptamethylborepine has a molecular weight of 188.12 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7-heptamethylborepine is sourced from PubChem (CID 101066149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).