CID 71096862

C18H17BN5 — CID 71096862

IUPAC—
SMILESC[B]c1cnc2ccc(Cc3nnc4ccc(CC)nn34)cc2c1
InChIInChI=1S/C18H17BN5/c1-3-15-5-7-17-21-22-18(24(17)23-15)9-12-4-6-16-13(8-12)10-14(19-2)11-20-16/h4-8,10-11H,3,9H2,1-2H3
InChIKeyXQJGUHKREMTDGE-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.20
Rot. Bonds4

About CID 71096862

CID 71096862 (PubChem CID 71096862) has the molecular formula C18H17BN5 and a molecular weight of 314.18 g/mol.

Molecular Properties

Compound NameCID 71096862
PubChem CID71096862
Molecular FormulaC18H17BN5
Molecular Weight314.18 g/mol
Exact Mass314.16
IUPAC Name—
SMILESC[B]c1cnc2ccc(Cc3nnc4ccc(CC)nn34)cc2c1
InChIInChI=1S/C18H17BN5/c1-3-15-5-7-17-21-22-18(24(17)23-15)9-12-4-6-16-13(8-12)10-14(19-2)11-20-16/h4-8,10-11H,3,9H2,1-2H3
InChIKeyXQJGUHKREMTDGE-UHFFFAOYSA-N
XLogP2.20
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 71096862?
The IUPAC name of CID 71096862 (CID 71096862) is not available.
What is the SMILES notation for CID 71096862?
The canonical SMILES for CID 71096862 is C[B]c1cnc2ccc(Cc3nnc4ccc(CC)nn34)cc2c1.
What is the InChIKey of CID 71096862?
The InChIKey is XQJGUHKREMTDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN5/c1-3-15-5-7-17-21-22-18(24(17)23-15)9-12-4-6-16-13(8-12)10-14(19-2)11-20-16/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of CID 71096862?
CID 71096862 has a molecular weight of 314.18 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71096862 is sourced from PubChem (CID 71096862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).