CID 58036629

C13H13BIrN3 — CID 58036629

IUPAC—
SMILESCc1cccnc1N1[B]N(C)c2ccccc21.[Ir]
InChIInChI=1S/C13H13BN3.Ir/c1-10-6-5-9-15-13(10)17-12-8-4-3-7-11(12)16(2)14-17;/h3-9H,1-2H3;
InChIKeyILAVQDHMRVOORS-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.51
Rot. Bonds1

About CID 58036629

CID 58036629 (PubChem CID 58036629) has the molecular formula C13H13BIrN3 and a molecular weight of 414.30 g/mol.

Molecular Properties

Compound NameCID 58036629
PubChem CID58036629
Molecular FormulaC13H13BIrN3
Molecular Weight414.30 g/mol
Exact Mass415.08
IUPAC Name—
SMILESCc1cccnc1N1[B]N(C)c2ccccc21.[Ir]
InChIInChI=1S/C13H13BN3.Ir/c1-10-6-5-9-15-13(10)17-12-8-4-3-7-11(12)16(2)14-17;/h3-9H,1-2H3;
InChIKeyILAVQDHMRVOORS-UHFFFAOYSA-N
XLogP2.51
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 58036640
CID 58036640
CID 140884144
CID 140884144
CID 58036641
CID 58036641
(2S)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine
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1-(3-methyl-2-pyridinyl)-2,3-dihydroindole
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1-methyl-4-(3-methyl-2-pyridinyl)piperazine
CID 46739573
(2R)-2-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridine
CID 118084606
2-(3-methyl-2-pyridinyl)isoindole-1,3-dione
CID 10609961
3-(3-methyl-2-pyridinyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68896742
2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridin-3-amine
CID 155394624
1-(3-methyl-2-pyridinyl)-4-propan-2-ylpiperidin-4-ol
CID 171600518
1-ethyl-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine
CID 127763309

Frequently Asked Questions

What is the IUPAC name of CID 58036629?
The IUPAC name of CID 58036629 (CID 58036629) is not available.
What is the SMILES notation for CID 58036629?
The canonical SMILES for CID 58036629 is Cc1cccnc1N1[B]N(C)c2ccccc21.[Ir].
What is the InChIKey of CID 58036629?
The InChIKey is ILAVQDHMRVOORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN3.Ir/c1-10-6-5-9-15-13(10)17-12-8-4-3-7-11(12)16(2)14-17;/h3-9H,1-2H3;.
What are the key properties of CID 58036629?
CID 58036629 has a molecular weight of 414.30 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036629 is sourced from PubChem (CID 58036629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).