CID 58036643

C26H18BN6 — CID 58036643

IUPAC—
SMILES[B]1N(c2cc(-c3ccncc3)ccn2)c2ccccc2N1c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C26H18BN6/c1-2-4-24-23(3-1)32(25-17-21(9-15-30-25)19-5-11-28-12-6-19)27-33(24)26-18-22(10-16-31-26)20-7-13-29-14-8-20/h1-18H
InChIKeyCNBWQDSDZBWNEK-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.42
Rot. Bonds4

About CID 58036643

CID 58036643 (PubChem CID 58036643) has the molecular formula C26H18BN6 and a molecular weight of 425.28 g/mol.

Molecular Properties

Compound NameCID 58036643
PubChem CID58036643
Molecular FormulaC26H18BN6
Molecular Weight425.28 g/mol
Exact Mass425.17
IUPAC Name—
SMILES[B]1N(c2cc(-c3ccncc3)ccn2)c2ccccc2N1c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C26H18BN6/c1-2-4-24-23(3-1)32(25-17-21(9-15-30-25)19-5-11-28-12-6-19)27-33(24)26-18-22(10-16-31-26)20-7-13-29-14-8-20/h1-18H
InChIKeyCNBWQDSDZBWNEK-UHFFFAOYSA-N
XLogP5.42
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.42
H-Bond Donors ≤ 50
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 58036643?
The IUPAC name of CID 58036643 (CID 58036643) is not available.
What is the SMILES notation for CID 58036643?
The canonical SMILES for CID 58036643 is [B]1N(c2cc(-c3ccncc3)ccn2)c2ccccc2N1c1cc(-c2ccncc2)ccn1.
What is the InChIKey of CID 58036643?
The InChIKey is CNBWQDSDZBWNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BN6/c1-2-4-24-23(3-1)32(25-17-21(9-15-30-25)19-5-11-28-12-6-19)27-33(24)26-18-22(10-16-31-26)20-7-13-29-14-8-20/h1-18H.
What are the key properties of CID 58036643?
CID 58036643 has a molecular weight of 425.28 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036643 is sourced from PubChem (CID 58036643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).