CID 161469651

C13H38B — CID 161469651

IUPAC—
SMILESCC.CC.CC.CC(C)C.CCC.[B].[H][2H]
InChIInChI=1S/C4H10.C3H8.3C2H6.B.H2/c1-4(2)3;1-3-2;3*1-2;;/h4H,1-3H3;3H2,1-2H3;3*1-2H3;;1H/i;;;;;;1+1
InChIKeyLBPBRDOFIOFDTO-KTTJZPQESA-N
MW206.27 g/mol
LogP6.02
Rot. Bonds

About CID 161469651

CID 161469651 (PubChem CID 161469651) has the molecular formula C13H38B and a molecular weight of 206.27 g/mol.

Molecular Properties

Compound NameCID 161469651
PubChem CID161469651
Molecular FormulaC13H38B
Molecular Weight206.27 g/mol
Exact Mass206.31
IUPAC Name—
SMILESCC.CC.CC.CC(C)C.CCC.[B].[H][2H]
InChIInChI=1S/C4H10.C3H8.3C2H6.B.H2/c1-4(2)3;1-3-2;3*1-2;;/h4H,1-3H3;3H2,1-2H3;3*1-2H3;;1H/i;;;;;;1+1
InChIKeyLBPBRDOFIOFDTO-KTTJZPQESA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500206.27
LogP ≤ 56.02
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 161469651?
The IUPAC name of CID 161469651 (CID 161469651) is not available.
What is the SMILES notation for CID 161469651?
The canonical SMILES for CID 161469651 is CC.CC.CC.CC(C)C.CCC.[B].[H][2H].
What is the InChIKey of CID 161469651?
The InChIKey is LBPBRDOFIOFDTO-KTTJZPQESA-N. The full InChI is InChI=1S/C4H10.C3H8.3C2H6.B.H2/c1-4(2)3;1-3-2;3*1-2;;/h4H,1-3H3;3H2,1-2H3;3*1-2H3;;1H/i;;;;;;1+1.
What are the key properties of CID 161469651?
CID 161469651 has a molecular weight of 206.27 g/mol, XLogP of 6.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161469651 is sourced from PubChem (CID 161469651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).