9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane

C18H32B- — CID 4195181

IUPAC9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane
SMILESCC1C([BH-]2C3CCCC2CCC3)CC2CC1C2(C)C
InChIInChI=1S/C18H32B/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14/h12-17,19H,4-11H2,1-3H3/q-1
InChIKeyBPEQMJRMMHHHBE-UHFFFAOYSA-N
MW259.27 g/mol
LogP5.39
Rot. Bonds1

About 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane

9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane (PubChem CID 4195181) has the molecular formula C18H32B- and a molecular weight of 259.27 g/mol. Its IUPAC name is 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane
PubChem CID4195181
Molecular FormulaC18H32B-
Molecular Weight259.27 g/mol
Exact Mass259.26
IUPAC Name9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane
SMILESCC1C([BH-]2C3CCCC2CCC3)CC2CC1C2(C)C
InChIInChI=1S/C18H32B/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14/h12-17,19H,4-11H2,1-3H3/q-1
InChIKeyBPEQMJRMMHHHBE-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane with MolForge

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Related Compounds

(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
1-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine
CID 11195116
1,7,7-trimethyl-2-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)bicyclo[2.2.1]heptane
CID 91605552
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
CID 168776225
dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 162405466
(1S,2S,3S,5R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 99644516
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
azane;(5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143055597

Frequently Asked Questions

What is the IUPAC name of 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane?
The IUPAC name of 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane (CID 4195181) is 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane is CC1C([BH-]2C3CCCC2CCC3)CC2CC1C2(C)C.
What is the InChIKey of 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane?
The InChIKey is BPEQMJRMMHHHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32B/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14/h12-17,19H,4-11H2,1-3H3/q-1.
What are the key properties of 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane?
9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane has a molecular weight of 259.27 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-boranuidabicyclo[3.3.1]nonane is sourced from PubChem (CID 4195181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).