tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane

C30H51B — CID 10873540

IUPACtris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane
SMILESCC1(C)[C@H]2CC[C@@H](CB(C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2
InChIInChI=1S/C30H51B/c1-28(2)22-10-7-19(25(28)13-22)16-31(17-20-8-11-23-14-26(20)29(23,3)4)18-21-9-12-24-15-27(21)30(24,5)6/h19-27H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyDSJLJZCYWBDQAF-JOXZBDCSSA-N
MW422.55 g/mol
LogP8.70
Rot. Bonds6

About tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane

tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane (PubChem CID 10873540) has the molecular formula C30H51B and a molecular weight of 422.55 g/mol. Its IUPAC name is tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane.

Molecular Properties

Compound Nametris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane
PubChem CID10873540
Molecular FormulaC30H51B
Molecular Weight422.55 g/mol
Exact Mass422.41
IUPAC Nametris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane
SMILESCC1(C)[C@H]2CC[C@@H](CB(C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2
InChIInChI=1S/C30H51B/c1-28(2)22-10-7-19(25(28)13-22)16-31(17-20-8-11-23-14-26(20)29(23,3)4)18-21-9-12-24-15-27(21)30(24,5)6/h19-27H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyDSJLJZCYWBDQAF-JOXZBDCSSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 58.70
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 tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane?
The IUPAC name of tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane (CID 10873540) is tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane.
What is the SMILES notation for tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane?
The canonical SMILES for tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane is CC1(C)[C@H]2CC[C@@H](CB(C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2.
What is the InChIKey of tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane?
The InChIKey is DSJLJZCYWBDQAF-JOXZBDCSSA-N. The full InChI is InChI=1S/C30H51B/c1-28(2)22-10-7-19(25(28)13-22)16-31(17-20-8-11-23-14-26(20)29(23,3)4)18-21-9-12-24-15-27(21)30(24,5)6/h19-27H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane?
tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane has a molecular weight of 422.55 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane is sourced from PubChem (CID 10873540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).