CID 59044875

C26H32BFN4O2PS2 — CID 59044875

IUPAC—
SMILES[2H]P([B][3H])SOCCCC(c1cccc(F)c1)n1cncc1CCN1CCN(c2cccc(SC)c2)C(=O)C1
InChIInChI=1S/C26H32BFN4O2PS2/c1-36-24-8-3-7-22(16-24)31-13-12-30(18-26(31)33)11-10-23-17-29-19-32(23)25(9-4-14-34-37-35-27)20-5-2-6-21(28)15-20/h2-3,5-8,15-17,19,25,27,35H,4,9-14,18H2,1H3/i27T,35D
InChIKeyNRBUNEKAOTZYBH-KGLYWPMUSA-N
MW560.50 g/mol
LogP5.08
Rot. Bonds14

About CID 59044875

CID 59044875 (PubChem CID 59044875) has the molecular formula C26H32BFN4O2PS2 and a molecular weight of 560.50 g/mol.

Molecular Properties

Compound NameCID 59044875
PubChem CID59044875
Molecular FormulaC26H32BFN4O2PS2
Molecular Weight560.50 g/mol
Exact Mass560.19
IUPAC Name—
SMILES[2H]P([B][3H])SOCCCC(c1cccc(F)c1)n1cncc1CCN1CCN(c2cccc(SC)c2)C(=O)C1
InChIInChI=1S/C26H32BFN4O2PS2/c1-36-24-8-3-7-22(16-24)31-13-12-30(18-26(31)33)11-10-23-17-29-19-32(23)25(9-4-14-34-37-35-27)20-5-2-6-21(28)15-20/h2-3,5-8,15-17,19,25,27,35H,4,9-14,18H2,1H3/i27T,35D
InChIKeyNRBUNEKAOTZYBH-KGLYWPMUSA-N
XLogP5.08
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59044875?
The IUPAC name of CID 59044875 (CID 59044875) is not available.
What is the SMILES notation for CID 59044875?
The canonical SMILES for CID 59044875 is [2H]P([B][3H])SOCCCC(c1cccc(F)c1)n1cncc1CCN1CCN(c2cccc(SC)c2)C(=O)C1.
What is the InChIKey of CID 59044875?
The InChIKey is NRBUNEKAOTZYBH-KGLYWPMUSA-N. The full InChI is InChI=1S/C26H32BFN4O2PS2/c1-36-24-8-3-7-22(16-24)31-13-12-30(18-26(31)33)11-10-23-17-29-19-32(23)25(9-4-14-34-37-35-27)20-5-2-6-21(28)15-20/h2-3,5-8,15-17,19,25,27,35H,4,9-14,18H2,1H3/i27T,35D.
What are the key properties of CID 59044875?
CID 59044875 has a molecular weight of 560.50 g/mol, XLogP of 5.08, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59044875 is sourced from PubChem (CID 59044875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).