CID 87516438

C26H26BNO2 — CID 87516438

IUPAC—
SMILESC=C(C)C(=O)OC(C)N(C)C.[B]c1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H11B.C8H15NO2/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;1-6(2)8(10)11-7(3)9(4)5/h1-11H;7H,1H2,2-5H3
InChIKeyUUEQCPWACOIKHX-UHFFFAOYSA-N
MW395.31 g/mol
LogP4.95
Rot. Bonds3

About CID 87516438

CID 87516438 (PubChem CID 87516438) has the molecular formula C26H26BNO2 and a molecular weight of 395.31 g/mol.

Molecular Properties

Compound NameCID 87516438
PubChem CID87516438
Molecular FormulaC26H26BNO2
Molecular Weight395.31 g/mol
Exact Mass395.21
IUPAC Name—
SMILESC=C(C)C(=O)OC(C)N(C)C.[B]c1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H11B.C8H15NO2/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;1-6(2)8(10)11-7(3)9(4)5/h1-11H;7H,1H2,2-5H3
InChIKeyUUEQCPWACOIKHX-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87516438?
The IUPAC name of CID 87516438 (CID 87516438) is not available.
What is the SMILES notation for CID 87516438?
The canonical SMILES for CID 87516438 is C=C(C)C(=O)OC(C)N(C)C.[B]c1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of CID 87516438?
The InChIKey is UUEQCPWACOIKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11B.C8H15NO2/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;1-6(2)8(10)11-7(3)9(4)5/h1-11H;7H,1H2,2-5H3.
What are the key properties of CID 87516438?
CID 87516438 has a molecular weight of 395.31 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87516438 is sourced from PubChem (CID 87516438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).