(3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine

C22H21BIrN7- — CID 59027541

IUPAC(3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine
SMILESCc1cc(C)n(B(n2cccn2)n2cccn2)n1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H13BN6.C11H8N.Ir/c1-10-9-11(2)18(15-10)12(16-7-3-5-13-16)17-8-4-6-14-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9H,1-2H3;1-6,8-9H;/q;-1;
InChIKeyNXIGBDNZZIIFFZ-UHFFFAOYSA-N
MW586.49 g/mol
LogP3.37
Rot. Bonds4

About (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine

(3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine (PubChem CID 59027541) has the molecular formula C22H21BIrN7- and a molecular weight of 586.49 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine.

Molecular Properties

Compound Name(3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine
PubChem CID59027541
Molecular FormulaC22H21BIrN7-
Molecular Weight586.49 g/mol
Exact Mass587.16
IUPAC Name(3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine
SMILESCc1cc(C)n(B(n2cccn2)n2cccn2)n1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H13BN6.C11H8N.Ir/c1-10-9-11(2)18(15-10)12(16-7-3-5-13-16)17-8-4-6-14-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9H,1-2H3;1-6,8-9H;/q;-1;
InChIKeyNXIGBDNZZIIFFZ-UHFFFAOYSA-N
XLogP3.37
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10189845, Example 2
CID 121378391
US10189845, Example 49
CID 121378458
US10189845, Example 50
CID 121390900
US10189845, Example 135
CID 121390915
US10189845, Example 10
CID 121391095
US10189845, Example 12
CID 121391107
US10023570, Example 582
CID 124200167
2-(1-Methylpyrazol-4-yl)-5-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]pyridine
CID 118739969
(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 127021128
Platinum(2+);pyrazol-1-ide;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131682
3,5-Bis(trifluoromethyl)pyrazol-1-ide;platinum(2+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131685
Bis(2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrazol-1-id-3-yl]pyridine);platinum(2+)
CID 139138252

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine?
The IUPAC name of (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine (CID 59027541) is (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine.
What is the SMILES notation for (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine?
The canonical SMILES for (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine is Cc1cc(C)n(B(n2cccn2)n2cccn2)n1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine?
The InChIKey is NXIGBDNZZIIFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN6.C11H8N.Ir/c1-10-9-11(2)18(15-10)12(16-7-3-5-13-16)17-8-4-6-14-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9H,1-2H3;1-6,8-9H;/q;-1;.
What are the key properties of (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine?
(3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine has a molecular weight of 586.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine is sourced from PubChem (CID 59027541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).