CID 88986825

C16H17BN6 — CID 88986825

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCC3CC3)nc12
InChIInChI=1S/C16H17BN6/c17-13-10-21-23-15(20-9-12-2-1-5-18-7-12)6-14(22-16(13)23)19-8-11-3-4-11/h1-2,5-7,10-11,20H,3-4,8-9H2,(H,19,22)
InChIKeyFUUFZJAEKQGJRJ-UHFFFAOYSA-N
MW304.17 g/mol
LogP1.35
Rot. Bonds6

About CID 88986825

CID 88986825 (PubChem CID 88986825) has the molecular formula C16H17BN6 and a molecular weight of 304.17 g/mol.

Molecular Properties

Compound NameCID 88986825
PubChem CID88986825
Molecular FormulaC16H17BN6
Molecular Weight304.17 g/mol
Exact Mass304.16
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCC3CC3)nc12
InChIInChI=1S/C16H17BN6/c17-13-10-21-23-15(20-9-12-2-1-5-18-7-12)6-14(22-16(13)23)19-8-11-3-4-11/h1-2,5-7,10-11,20H,3-4,8-9H2,(H,19,22)
InChIKeyFUUFZJAEKQGJRJ-UHFFFAOYSA-N
XLogP1.35
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88986825?
The IUPAC name of CID 88986825 (CID 88986825) is not available.
What is the SMILES notation for CID 88986825?
The canonical SMILES for CID 88986825 is [B]c1cnn2c(NCc3cccnc3)cc(NCC3CC3)nc12.
What is the InChIKey of CID 88986825?
The InChIKey is FUUFZJAEKQGJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN6/c17-13-10-21-23-15(20-9-12-2-1-5-18-7-12)6-14(22-16(13)23)19-8-11-3-4-11/h1-2,5-7,10-11,20H,3-4,8-9H2,(H,19,22).
What are the key properties of CID 88986825?
CID 88986825 has a molecular weight of 304.17 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88986825 is sourced from PubChem (CID 88986825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).