2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole

C31H30IrN7 — CID 59685631

IUPAC2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole
SMILESCc1cc[c-]n1Cc1cccc(Cn2[c-]ccc2C)n1.[Ir+3].[c-]1c(Cn2cccn2)cccc1Cn1cccn1
InChIInChI=1S/C17H17N3.C14H13N4.Ir/c1-14-6-4-10-19(14)12-16-8-3-9-17(18-16)13-20-11-5-7-15(20)2;1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;/h3-9H,12-13H2,1-2H3;1-9H,11-12H2;/q-2;-1;+3
InChIKeyODOCUUKXLRHQED-UHFFFAOYSA-N
MW692.85 g/mol
LogP4.97
Rot. Bonds8

About 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole

2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole (PubChem CID 59685631) has the molecular formula C31H30IrN7 and a molecular weight of 692.85 g/mol. Its IUPAC name is 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole
PubChem CID59685631
Molecular FormulaC31H30IrN7
Molecular Weight692.85 g/mol
Exact Mass693.22
IUPAC Name2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole
SMILESCc1cc[c-]n1Cc1cccc(Cn2[c-]ccc2C)n1.[Ir+3].[c-]1c(Cn2cccn2)cccc1Cn1cccn1
InChIInChI=1S/C17H17N3.C14H13N4.Ir/c1-14-6-4-10-19(14)12-16-8-3-9-17(18-16)13-20-11-5-7-15(20)2;1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;/h3-9H,12-13H2,1-2H3;1-9H,11-12H2;/q-2;-1;+3
InChIKeyODOCUUKXLRHQED-UHFFFAOYSA-N
XLogP4.97
TPSA58.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.85
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole with MolForge

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Related Compounds

2,6-bis(pyrazol-1-ylmethyl)pyridine
CID 12975814
N-[[6-(pyrazol-1-ylmethyl)-2-pyridinyl]methyl]propan-2-amine
CID 106907352
4-methyl-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine;palladium;phenol
CID 59685721
fluoroplatinum(1+);4-methyl-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine
CID 59685581
N-propyl-6-(pyrazol-1-ylmethyl)pyridin-2-amine
CID 79232077
1-[(2,6-dimethylphenyl)methyl]pyrazole
CID 79032553
chloropalladium(1+);bis(4-methyl-2-(pyrazol-1-ylmethyl)-6-(2H-pyrrol-2-id-1-ylmethyl)pyridine);palladium;phenol
CID 161033961
4-methyl-2-(pyrazol-1-ylmethyl)-6-(pyrrol-1-ylmethyl)pyridine
CID 59685582
ethane;(4-ethylphenyl)methanamine;1-[(4-methylphenyl)methyl]pyrazole
CID 176952887
chloropalladium(1+);diphenyl-[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]oxyphosphane
CID 24745198
1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 15190545
4-ethyl-2-(pyrazol-1-ylmethyl)-1,3-thiazole
CID 130619188

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
The IUPAC name of 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole (CID 59685631) is 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole.
What is the SMILES notation for 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
The canonical SMILES for 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole is Cc1cc[c-]n1Cc1cccc(Cn2[c-]ccc2C)n1.[Ir+3].[c-]1c(Cn2cccn2)cccc1Cn1cccn1.
What is the InChIKey of 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
The InChIKey is ODOCUUKXLRHQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3.C14H13N4.Ir/c1-14-6-4-10-19(14)12-16-8-3-9-17(18-16)13-20-11-5-7-15(20)2;1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;/h3-9H,12-13H2,1-2H3;1-9H,11-12H2;/q-2;-1;+3.
What are the key properties of 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole?
2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole has a molecular weight of 692.85 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(5-methyl-2H-pyrrol-2-id-1-yl)methyl]pyridine;iridium(3+);1-[[3-(pyrazol-1-ylmethyl)benzene-2-id-1-yl]methyl]pyrazole is sourced from PubChem (CID 59685631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).