CID 58036640

C17H14BIrN4 — CID 58036640

IUPAC—
SMILESCN1[B]N(c2ccc(-c3ccccn3)cn2)c2ccccc21.[Ir]
InChIInChI=1S/C17H14BN4.Ir/c1-21-15-7-2-3-8-16(15)22(18-21)17-10-9-13(12-20-17)14-6-4-5-11-19-14;/h2-12H,1H3;
InChIKeyKXKUZIZNAJNSRT-UHFFFAOYSA-N
MW477.36 g/mol
LogP3.26
Rot. Bonds2

About CID 58036640

CID 58036640 (PubChem CID 58036640) has the molecular formula C17H14BIrN4 and a molecular weight of 477.36 g/mol.

Molecular Properties

Compound NameCID 58036640
PubChem CID58036640
Molecular FormulaC17H14BIrN4
Molecular Weight477.36 g/mol
Exact Mass478.09
IUPAC Name—
SMILESCN1[B]N(c2ccc(-c3ccccn3)cn2)c2ccccc21.[Ir]
InChIInChI=1S/C17H14BN4.Ir/c1-21-15-7-2-3-8-16(15)22(18-21)17-10-9-13(12-20-17)14-6-4-5-11-19-14;/h2-12H,1H3;
InChIKeyKXKUZIZNAJNSRT-UHFFFAOYSA-N
XLogP3.26
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 58036641
CID 58036641
CID 58036201
CID 58036201
iridium;tris(2-[4-(4-methylphenyl)phenyl]pyridine)
CID 173084530
2-pyridin-3-yl-5-[5-[5-(5-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 101019648
2-propan-2-yl-4,6-bis(5-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine
CID 126550801
1-methyl-5-pyridin-2-ylpyrimidine-2-thione
CID 59306210
15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
CID 130444683
2-(4-methylphenyl)pyridine;silver
CID 121395993
bis(iridium);tetrakis(4-pyridin-2-ylphenol)
CID 173084104
2-pyridin-2-yl-5-(5-pyridin-3-yl-2-pyridinyl)pyridine
CID 100956208
1,1',3,3'-tetrakis(4-pyridin-2-ylphenyl)-2,2'-spirobi[1,3,2-benzodiazasilole]
CID 58250124
iridium;2-pyridin-2-ylpyridine;ruthenium
CID 174707743

Frequently Asked Questions

What is the IUPAC name of CID 58036640?
The IUPAC name of CID 58036640 (CID 58036640) is not available.
What is the SMILES notation for CID 58036640?
The canonical SMILES for CID 58036640 is CN1[B]N(c2ccc(-c3ccccn3)cn2)c2ccccc21.[Ir].
What is the InChIKey of CID 58036640?
The InChIKey is KXKUZIZNAJNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BN4.Ir/c1-21-15-7-2-3-8-16(15)22(18-21)17-10-9-13(12-20-17)14-6-4-5-11-19-14;/h2-12H,1H3;.
What are the key properties of CID 58036640?
CID 58036640 has a molecular weight of 477.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036640 is sourced from PubChem (CID 58036640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).