CID 176916980

C17H14BN7 — CID 176916980

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N)nc12
InChIInChI=1S/C17H14BN7/c18-13-10-22-25-15(13)23-16(19)24-17(25)21-9-11-4-6-12(7-5-11)14-3-1-2-8-20-14/h1-8,10H,9H2,(H3,19,21,23,24)
InChIKeyAOGOAHRMPVTDQD-UHFFFAOYSA-N
MW327.16 g/mol
LogP1.17
Rot. Bonds4

About CID 176916980

CID 176916980 (PubChem CID 176916980) has the molecular formula C17H14BN7 and a molecular weight of 327.16 g/mol.

Molecular Properties

Compound NameCID 176916980
PubChem CID176916980
Molecular FormulaC17H14BN7
Molecular Weight327.16 g/mol
Exact Mass327.14
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N)nc12
InChIInChI=1S/C17H14BN7/c18-13-10-22-25-15(13)23-16(19)24-17(25)21-9-11-4-6-12(7-5-11)14-3-1-2-8-20-14/h1-8,10H,9H2,(H3,19,21,23,24)
InChIKeyAOGOAHRMPVTDQD-UHFFFAOYSA-N
XLogP1.17
TPSA94.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 176916980?
The IUPAC name of CID 176916980 (CID 176916980) is not available.
What is the SMILES notation for CID 176916980?
The canonical SMILES for CID 176916980 is [B]c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N)nc12.
What is the InChIKey of CID 176916980?
The InChIKey is AOGOAHRMPVTDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BN7/c18-13-10-22-25-15(13)23-16(19)24-17(25)21-9-11-4-6-12(7-5-11)14-3-1-2-8-20-14/h1-8,10H,9H2,(H3,19,21,23,24).
What are the key properties of CID 176916980?
CID 176916980 has a molecular weight of 327.16 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176916980 is sourced from PubChem (CID 176916980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).