CID 155734385

C30H37BFN5 — CID 155734385

IUPAC—
SMILESCCN.CN.[H]/N=C/c1ccc2c(-c3ccc(C[B])nc3)c(C3CCCCC3)n(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C27H25BFN3.C2H7N.CH5N/c28-15-22-10-7-20(17-31-22)26-24-13-6-18(16-30)14-25(24)32(23-11-8-21(29)9-12-23)27(26)19-4-2-1-3-5-19;1-2-3;1-2/h6-14,16-17,19,30H,1-5,15H2;2-3H2,1H3;2H2,1H3/b30-16+;;
InChIKeyVIMKYQPNNJJDBC-SUURIMAMSA-N
MW497.47 g/mol
LogP6.09
Rot. Bonds5

About CID 155734385

CID 155734385 (PubChem CID 155734385) has the molecular formula C30H37BFN5 and a molecular weight of 497.47 g/mol.

Molecular Properties

Compound NameCID 155734385
PubChem CID155734385
Molecular FormulaC30H37BFN5
Molecular Weight497.47 g/mol
Exact Mass497.31
IUPAC Name—
SMILESCCN.CN.[H]/N=C/c1ccc2c(-c3ccc(C[B])nc3)c(C3CCCCC3)n(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C27H25BFN3.C2H7N.CH5N/c28-15-22-10-7-20(17-31-22)26-24-13-6-18(16-30)14-25(24)32(23-11-8-21(29)9-12-23)27(26)19-4-2-1-3-5-19;1-2-3;1-2/h6-14,16-17,19,30H,1-5,15H2;2-3H2,1H3;2H2,1H3/b30-16+;;
InChIKeyVIMKYQPNNJJDBC-SUURIMAMSA-N
XLogP6.09
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155734385?
The IUPAC name of CID 155734385 (CID 155734385) is not available.
What is the SMILES notation for CID 155734385?
The canonical SMILES for CID 155734385 is CCN.CN.[H]/N=C/c1ccc2c(-c3ccc(C[B])nc3)c(C3CCCCC3)n(-c3ccc(F)cc3)c2c1.
What is the InChIKey of CID 155734385?
The InChIKey is VIMKYQPNNJJDBC-SUURIMAMSA-N. The full InChI is InChI=1S/C27H25BFN3.C2H7N.CH5N/c28-15-22-10-7-20(17-31-22)26-24-13-6-18(16-30)14-25(24)32(23-11-8-21(29)9-12-23)27(26)19-4-2-1-3-5-19;1-2-3;1-2/h6-14,16-17,19,30H,1-5,15H2;2-3H2,1H3;2H2,1H3/b30-16+;;.
What are the key properties of CID 155734385?
CID 155734385 has a molecular weight of 497.47 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155734385 is sourced from PubChem (CID 155734385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).