8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane

C22H31B — CID 91561188

IUPAC8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane
SMILESCC.CC.CC1(C)c2ccccc2B2CCCc3cccc1c32
InChIInChI=1S/C18H19B.2C2H6/c1-18(2)14-9-3-4-11-16(14)19-12-6-8-13-7-5-10-15(18)17(13)19;2*1-2/h3-5,7,9-11H,6,8,12H2,1-2H3;2*1-2H3
InChIKeyPRYNRWAIVBZPCC-UHFFFAOYSA-N
MW306.30 g/mol
LogP4.93
Rot. Bonds

About 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane

8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane (PubChem CID 91561188) has the molecular formula C22H31B and a molecular weight of 306.30 g/mol. Its IUPAC name is 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane.

Molecular Properties

Compound Name8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane
PubChem CID91561188
Molecular FormulaC22H31B
Molecular Weight306.30 g/mol
Exact Mass306.25
IUPAC Name8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane
SMILESCC.CC.CC1(C)c2ccccc2B2CCCc3cccc1c32
InChIInChI=1S/C18H19B.2C2H6/c1-18(2)14-9-3-4-11-16(14)19-12-6-8-13-7-5-10-15(18)17(13)19;2*1-2/h3-5,7,9-11H,6,8,12H2,1-2H3;2*1-2H3
InChIKeyPRYNRWAIVBZPCC-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane?
The IUPAC name of 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane (CID 91561188) is 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane.
What is the SMILES notation for 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane?
The canonical SMILES for 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane is CC.CC.CC1(C)c2ccccc2B2CCCc3cccc1c32.
What is the InChIKey of 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane?
The InChIKey is PRYNRWAIVBZPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19B.2C2H6/c1-18(2)14-9-3-4-11-16(14)19-12-6-8-13-7-5-10-15(18)17(13)19;2*1-2/h3-5,7,9-11H,6,8,12H2,1-2H3;2*1-2H3.
What are the key properties of 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane?
8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane has a molecular weight of 306.30 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene;ethane is sourced from PubChem (CID 91561188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).