CID 87856781

C26H18BeN2 — CID 87856781

IUPAC—
SMILES[Be].c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)ccc1cccnc12
InChIInChI=1S/2C13H9N.Be/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2*1-9H;
InChIKeyHCYIKTMJSGKYPN-UHFFFAOYSA-N
MW367.46 g/mol
LogP6.40
Rot. Bonds

About CID 87856781

CID 87856781 (PubChem CID 87856781) has the molecular formula C26H18BeN2 and a molecular weight of 367.46 g/mol.

Molecular Properties

Compound NameCID 87856781
PubChem CID87856781
Molecular FormulaC26H18BeN2
Molecular Weight367.46 g/mol
Exact Mass367.16
IUPAC Name—
SMILES[Be].c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)ccc1cccnc12
InChIInChI=1S/2C13H9N.Be/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2*1-9H;
InChIKeyHCYIKTMJSGKYPN-UHFFFAOYSA-N
XLogP6.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87856781?
The IUPAC name of CID 87856781 (CID 87856781) is not available.
What is the SMILES notation for CID 87856781?
The canonical SMILES for CID 87856781 is [Be].c1ccc2c(c1)ccc1cccnc12.c1ccc2c(c1)ccc1cccnc12.
What is the InChIKey of CID 87856781?
The InChIKey is HCYIKTMJSGKYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9N.Be/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2*1-9H;.
What are the key properties of CID 87856781?
CID 87856781 has a molecular weight of 367.46 g/mol, XLogP of 6.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87856781 is sourced from PubChem (CID 87856781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).