CID 89023533

C17H19BN6 — CID 89023533

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12
InChIInChI=1S/C17H19BN6/c18-14-11-22-24-16(21-10-12-2-1-5-20-9-12)8-15(23-17(14)24)13-3-6-19-7-4-13/h1-2,5,8-9,11,13,19,21H,3-4,6-7,10H2
InChIKeyLUXIWLFAMHQDBA-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.00
Rot. Bonds4

About CID 89023533

CID 89023533 (PubChem CID 89023533) has the molecular formula C17H19BN6 and a molecular weight of 318.19 g/mol.

Molecular Properties

Compound NameCID 89023533
PubChem CID89023533
Molecular FormulaC17H19BN6
Molecular Weight318.19 g/mol
Exact Mass318.18
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12
InChIInChI=1S/C17H19BN6/c18-14-11-22-24-16(21-10-12-2-1-5-20-9-12)8-15(23-17(14)24)13-3-6-19-7-4-13/h1-2,5,8-9,11,13,19,21H,3-4,6-7,10H2
InChIKeyLUXIWLFAMHQDBA-UHFFFAOYSA-N
XLogP1.00
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 89023533?
The IUPAC name of CID 89023533 (CID 89023533) is not available.
What is the SMILES notation for CID 89023533?
The canonical SMILES for CID 89023533 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12.
What is the InChIKey of CID 89023533?
The InChIKey is LUXIWLFAMHQDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BN6/c18-14-11-22-24-16(21-10-12-2-1-5-20-9-12)8-15(23-17(14)24)13-3-6-19-7-4-13/h1-2,5,8-9,11,13,19,21H,3-4,6-7,10H2.
What are the key properties of CID 89023533?
CID 89023533 has a molecular weight of 318.19 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89023533 is sourced from PubChem (CID 89023533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).