CID 89232067

C23H13BN4O — CID 89232067

IUPAC—
SMILES[B]c1ccc2[nH]cc(-c3nc4c5cc(N=O)ccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C23H13BN4O/c24-12-5-8-20-17(9-12)19(11-25-20)23-26-21-16-4-2-1-3-14(16)15-7-6-13(28-29)10-18(15)22(21)27-23/h1-11,25H,(H,26,27)
InChIKeyAMMVPBGZMQTXFH-UHFFFAOYSA-N
MW372.20 g/mol
LogP5.21
Rot. Bonds2

About CID 89232067

CID 89232067 (PubChem CID 89232067) has the molecular formula C23H13BN4O and a molecular weight of 372.20 g/mol.

Molecular Properties

Compound NameCID 89232067
PubChem CID89232067
Molecular FormulaC23H13BN4O
Molecular Weight372.20 g/mol
Exact Mass372.12
IUPAC Name—
SMILES[B]c1ccc2[nH]cc(-c3nc4c5cc(N=O)ccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C23H13BN4O/c24-12-5-8-20-17(9-12)19(11-25-20)23-26-21-16-4-2-1-3-14(16)15-7-6-13(28-29)10-18(15)22(21)27-23/h1-11,25H,(H,26,27)
InChIKeyAMMVPBGZMQTXFH-UHFFFAOYSA-N
XLogP5.21
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.20
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 89232067?
The IUPAC name of CID 89232067 (CID 89232067) is not available.
What is the SMILES notation for CID 89232067?
The canonical SMILES for CID 89232067 is [B]c1ccc2[nH]cc(-c3nc4c5cc(N=O)ccc5c5ccccc5c4[nH]3)c2c1.
What is the InChIKey of CID 89232067?
The InChIKey is AMMVPBGZMQTXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BN4O/c24-12-5-8-20-17(9-12)19(11-25-20)23-26-21-16-4-2-1-3-14(16)15-7-6-13(28-29)10-18(15)22(21)27-23/h1-11,25H,(H,26,27).
What are the key properties of CID 89232067?
CID 89232067 has a molecular weight of 372.20 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89232067 is sourced from PubChem (CID 89232067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).