CID 58036408

C28H20BIrN4 — CID 58036408

IUPAC—
SMILES[B]1N(c2cc(-c3ccccc3)ccn2)c2ccccc2N1c1cc(-c2ccccc2)ccn1.[Ir]
InChIInChI=1S/C28H20BN4.Ir/c1-3-9-21(10-4-1)23-15-17-30-27(19-23)32-25-13-7-8-14-26(25)33(29-32)28-20-24(16-18-31-28)22-11-5-2-6-12-22;/h1-20H;
InChIKeyPZAKQPJAVHMPOK-UHFFFAOYSA-N
MW615.53 g/mol
LogP6.63
Rot. Bonds4

About CID 58036408

CID 58036408 (PubChem CID 58036408) has the molecular formula C28H20BIrN4 and a molecular weight of 615.53 g/mol.

Molecular Properties

Compound NameCID 58036408
PubChem CID58036408
Molecular FormulaC28H20BIrN4
Molecular Weight615.53 g/mol
Exact Mass616.14
IUPAC Name—
SMILES[B]1N(c2cc(-c3ccccc3)ccn2)c2ccccc2N1c1cc(-c2ccccc2)ccn1.[Ir]
InChIInChI=1S/C28H20BN4.Ir/c1-3-9-21(10-4-1)23-15-17-30-27(19-23)32-25-13-7-8-14-26(25)33(29-32)28-20-24(16-18-31-28)22-11-5-2-6-12-22;/h1-20H;
InChIKeyPZAKQPJAVHMPOK-UHFFFAOYSA-N
XLogP6.63
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 58036408?
The IUPAC name of CID 58036408 (CID 58036408) is not available.
What is the SMILES notation for CID 58036408?
The canonical SMILES for CID 58036408 is [B]1N(c2cc(-c3ccccc3)ccn2)c2ccccc2N1c1cc(-c2ccccc2)ccn1.[Ir].
What is the InChIKey of CID 58036408?
The InChIKey is PZAKQPJAVHMPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BN4.Ir/c1-3-9-21(10-4-1)23-15-17-30-27(19-23)32-25-13-7-8-14-26(25)33(29-32)28-20-24(16-18-31-28)22-11-5-2-6-12-22;/h1-20H;.
What are the key properties of CID 58036408?
CID 58036408 has a molecular weight of 615.53 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036408 is sourced from PubChem (CID 58036408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).