CID 177321074

C18H26B2S — CID 177321074

IUPAC—
SMILESCC.[B]c1ccc(C2=CC=C(C(C)CCC([B])C)CC2)s1
InChIInChI=1S/C16H20B2S.C2H6/c1-11(3-4-12(2)17)13-5-7-14(8-6-13)15-9-10-16(18)19-15;1-2/h5,7,9-12H,3-4,6,8H2,1-2H3;1-2H3
InChIKeyXRKQHTONZXLPMJ-UHFFFAOYSA-N
MW296.10 g/mol
LogP5.06
Rot. Bonds5

About CID 177321074

CID 177321074 (PubChem CID 177321074) has the molecular formula C18H26B2S and a molecular weight of 296.10 g/mol.

Molecular Properties

Compound NameCID 177321074
PubChem CID177321074
Molecular FormulaC18H26B2S
Molecular Weight296.10 g/mol
Exact Mass296.19
IUPAC Name—
SMILESCC.[B]c1ccc(C2=CC=C(C(C)CCC([B])C)CC2)s1
InChIInChI=1S/C16H20B2S.C2H6/c1-11(3-4-12(2)17)13-5-7-14(8-6-13)15-9-10-16(18)19-15;1-2/h5,7,9-12H,3-4,6,8H2,1-2H3;1-2H3
InChIKeyXRKQHTONZXLPMJ-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.10
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 177321074?
The IUPAC name of CID 177321074 (CID 177321074) is not available.
What is the SMILES notation for CID 177321074?
The canonical SMILES for CID 177321074 is CC.[B]c1ccc(C2=CC=C(C(C)CCC([B])C)CC2)s1.
What is the InChIKey of CID 177321074?
The InChIKey is XRKQHTONZXLPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20B2S.C2H6/c1-11(3-4-12(2)17)13-5-7-14(8-6-13)15-9-10-16(18)19-15;1-2/h5,7,9-12H,3-4,6,8H2,1-2H3;1-2H3.
What are the key properties of CID 177321074?
CID 177321074 has a molecular weight of 296.10 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177321074 is sourced from PubChem (CID 177321074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).