CID 166156254

C34H44BN4O3 — CID 166156254

IUPAC—
SMILESCCCCC(=O)C(C)C.CCCCC(=O)C1=Cc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2[B]1
InChIInChI=1S/C26H28BN4O2.C8H16O/c1-3-4-8-24(32)20-16-22-26(27-20)23(30-11-13-33-14-12-30)17-25(28-22)31-10-9-21(29-31)19-7-5-6-18(2)15-19;1-4-5-6-8(9)7(2)3/h5-7,9-10,15-17H,3-4,8,11-14H2,1-2H3;7H,4-6H2,1-3H3
InChIKeyHVOGACWCLXGYPK-UHFFFAOYSA-N
MW567.56 g/mol
LogP5.92
Rot. Bonds11

About CID 166156254

CID 166156254 (PubChem CID 166156254) has the molecular formula C34H44BN4O3 and a molecular weight of 567.56 g/mol.

Molecular Properties

Compound NameCID 166156254
PubChem CID166156254
Molecular FormulaC34H44BN4O3
Molecular Weight567.56 g/mol
Exact Mass567.35
IUPAC Name—
SMILESCCCCC(=O)C(C)C.CCCCC(=O)C1=Cc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2[B]1
InChIInChI=1S/C26H28BN4O2.C8H16O/c1-3-4-8-24(32)20-16-22-26(27-20)23(30-11-13-33-14-12-30)17-25(28-22)31-10-9-21(29-31)19-7-5-6-18(2)15-19;1-4-5-6-8(9)7(2)3/h5-7,9-10,15-17H,3-4,8,11-14H2,1-2H3;7H,4-6H2,1-3H3
InChIKeyHVOGACWCLXGYPK-UHFFFAOYSA-N
XLogP5.92
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 166156254?
The IUPAC name of CID 166156254 (CID 166156254) is not available.
What is the SMILES notation for CID 166156254?
The canonical SMILES for CID 166156254 is CCCCC(=O)C(C)C.CCCCC(=O)C1=Cc2nc(-n3ccc(-c4cccc(C)c4)n3)cc(N3CCOCC3)c2[B]1.
What is the InChIKey of CID 166156254?
The InChIKey is HVOGACWCLXGYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BN4O2.C8H16O/c1-3-4-8-24(32)20-16-22-26(27-20)23(30-11-13-33-14-12-30)17-25(28-22)31-10-9-21(29-31)19-7-5-6-18(2)15-19;1-4-5-6-8(9)7(2)3/h5-7,9-10,15-17H,3-4,8,11-14H2,1-2H3;7H,4-6H2,1-3H3.
What are the key properties of CID 166156254?
CID 166156254 has a molecular weight of 567.56 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166156254 is sourced from PubChem (CID 166156254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).