CID 174137288

C21H35B — CID 174137288

IUPAC—
SMILES[B]C(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H35B/c1-18(2,3)14-12-15(19(4,5)6)17(20(7,8)9)16(13-14)21(10,11)22/h12-13H,1-11H3
InChIKeyWETYBRRBOBOVAD-UHFFFAOYSA-N
MW298.32 g/mol
LogP5.98
Rot. Bonds1

About CID 174137288

CID 174137288 (PubChem CID 174137288) has the molecular formula C21H35B and a molecular weight of 298.32 g/mol.

Molecular Properties

Compound NameCID 174137288
PubChem CID174137288
Molecular FormulaC21H35B
Molecular Weight298.32 g/mol
Exact Mass298.28
IUPAC Name—
SMILES[B]C(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H35B/c1-18(2,3)14-12-15(19(4,5)6)17(20(7,8)9)16(13-14)21(10,11)22/h12-13H,1-11H3
InChIKeyWETYBRRBOBOVAD-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.32
LogP ≤ 55.98
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 CID 174137288?
The IUPAC name of CID 174137288 (CID 174137288) is not available.
What is the SMILES notation for CID 174137288?
The canonical SMILES for CID 174137288 is [B]C(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of CID 174137288?
The InChIKey is WETYBRRBOBOVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35B/c1-18(2,3)14-12-15(19(4,5)6)17(20(7,8)9)16(13-14)21(10,11)22/h12-13H,1-11H3.
What are the key properties of CID 174137288?
CID 174137288 has a molecular weight of 298.32 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174137288 is sourced from PubChem (CID 174137288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).