CID 159380264

C30H30BFN2O+ — CID 159380264

IUPAC—
SMILESC[B]c1cccc(F)c1.O=C(CN1CCC[N+]2=C1CCC2)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H23N2O.C7H7BF/c26-21(16-25-14-6-13-24-12-5-11-22(24)25)23-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)23;1-8-6-3-2-4-7(9)5-6/h1-4,7-10,15H,5-6,11-14,16H2;2-5H,1H3/q+1;
InChIKeyRGPHGBDYESLXGA-UHFFFAOYSA-N
MW464.39 g/mol
LogP5.29
Rot. Bonds4

About CID 159380264

CID 159380264 (PubChem CID 159380264) has the molecular formula C30H30BFN2O+ and a molecular weight of 464.39 g/mol.

Molecular Properties

Compound NameCID 159380264
PubChem CID159380264
Molecular FormulaC30H30BFN2O+
Molecular Weight464.39 g/mol
Exact Mass464.24
IUPAC Name—
SMILESC[B]c1cccc(F)c1.O=C(CN1CCC[N+]2=C1CCC2)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H23N2O.C7H7BF/c26-21(16-25-14-6-13-24-12-5-11-22(24)25)23-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)23;1-8-6-3-2-4-7(9)5-6/h1-4,7-10,15H,5-6,11-14,16H2;2-5H,1H3/q+1;
InChIKeyRGPHGBDYESLXGA-UHFFFAOYSA-N
XLogP5.29
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159380264?
The IUPAC name of CID 159380264 (CID 159380264) is not available.
What is the SMILES notation for CID 159380264?
The canonical SMILES for CID 159380264 is C[B]c1cccc(F)c1.O=C(CN1CCC[N+]2=C1CCC2)c1c2ccccc2cc2ccccc12.
What is the InChIKey of CID 159380264?
The InChIKey is RGPHGBDYESLXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O.C7H7BF/c26-21(16-25-14-6-13-24-12-5-11-22(24)25)23-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)23;1-8-6-3-2-4-7(9)5-6/h1-4,7-10,15H,5-6,11-14,16H2;2-5H,1H3/q+1;.
What are the key properties of CID 159380264?
CID 159380264 has a molecular weight of 464.39 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159380264 is sourced from PubChem (CID 159380264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).