CID 159582959

C32H49B — CID 159582959

IUPAC—
SMILESC.C1=CCCCC1.[B]C.c1cc(C2CCCCC2)ccc1C1CCCCC1.c1ccccc1
InChIInChI=1S/C18H26.C6H10.C6H6.CH3B.CH4/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;2*1-2-4-6-5-3-1;1-2;/h11-16H,1-10H2;1-2H,3-6H2;1-6H;1H3;1H4
InChIKeyWSRLGKJSOGXVQQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP10.42
Rot. Bonds2

About CID 159582959

CID 159582959 (PubChem CID 159582959) has the molecular formula C32H49B and a molecular weight of 444.56 g/mol.

Molecular Properties

Compound NameCID 159582959
PubChem CID159582959
Molecular FormulaC32H49B
Molecular Weight444.56 g/mol
Exact Mass444.39
IUPAC Name—
SMILESC.C1=CCCCC1.[B]C.c1cc(C2CCCCC2)ccc1C1CCCCC1.c1ccccc1
InChIInChI=1S/C18H26.C6H10.C6H6.CH3B.CH4/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;2*1-2-4-6-5-3-1;1-2;/h11-16H,1-10H2;1-2H,3-6H2;1-6H;1H3;1H4
InChIKeyWSRLGKJSOGXVQQ-UHFFFAOYSA-N
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159582959?
The IUPAC name of CID 159582959 (CID 159582959) is not available.
What is the SMILES notation for CID 159582959?
The canonical SMILES for CID 159582959 is C.C1=CCCCC1.[B]C.c1cc(C2CCCCC2)ccc1C1CCCCC1.c1ccccc1.
What is the InChIKey of CID 159582959?
The InChIKey is WSRLGKJSOGXVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26.C6H10.C6H6.CH3B.CH4/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;2*1-2-4-6-5-3-1;1-2;/h11-16H,1-10H2;1-2H,3-6H2;1-6H;1H3;1H4.
What are the key properties of CID 159582959?
CID 159582959 has a molecular weight of 444.56 g/mol, XLogP of 10.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159582959 is sourced from PubChem (CID 159582959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).