3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene

C28H19B — CID 158956052

IUPAC3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene
SMILESCc1ccc2cccc3c2c1B1c2c-3cccc2-c2cccc3ccc(C)c1c23
InChIInChI=1S/C28H19B/c1-16-12-14-18-6-3-8-20-22-10-5-11-23-21-9-4-7-19-15-13-17(2)27(25(19)21)29(28(22)23)26(16)24(18)20/h3-15H,1-2H3
InChIKeyDBFBKTGOSASHIA-UHFFFAOYSA-N
MW366.27 g/mol
LogP5.09
Rot. Bonds

About 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene

3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene (PubChem CID 158956052) has the molecular formula C28H19B and a molecular weight of 366.27 g/mol. Its IUPAC name is 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene.

Molecular Properties

Compound Name3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene
PubChem CID158956052
Molecular FormulaC28H19B
Molecular Weight366.27 g/mol
Exact Mass366.16
IUPAC Name3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene
SMILESCc1ccc2cccc3c2c1B1c2c-3cccc2-c2cccc3ccc(C)c1c23
InChIInChI=1S/C28H19B/c1-16-12-14-18-6-3-8-20-22-10-5-11-23-21-9-4-7-19-15-13-17(2)27(25(19)21)29(28(22)23)26(16)24(18)20/h3-15H,1-2H3
InChIKeyDBFBKTGOSASHIA-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene?
The IUPAC name of 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene (CID 158956052) is 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene.
What is the SMILES notation for 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene?
The canonical SMILES for 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene is Cc1ccc2cccc3c2c1B1c2c-3cccc2-c2cccc3ccc(C)c1c23.
What is the InChIKey of 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene?
The InChIKey is DBFBKTGOSASHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19B/c1-16-12-14-18-6-3-8-20-22-10-5-11-23-21-9-4-7-19-15-13-17(2)27(25(19)21)29(28(22)23)26(16)24(18)20/h3-15H,1-2H3.
What are the key properties of 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene?
3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene has a molecular weight of 366.27 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene is sourced from PubChem (CID 158956052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).