1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium

C44H34IrN8-2 — CID 146965695

IUPAC1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium
SMILES[Ir].[c-]1cn(Cc2cccc(Cn3c[c-]c4ccccc43)n2)c2ccccc12.c1cc(Cn2ncc3ccccc32)nc(Cn2ncc3ccccc32)c1
InChIInChI=1S/C23H17N3.C21H17N5.Ir/c1-3-10-22-18(6-1)12-14-25(22)16-20-8-5-9-21(24-20)17-26-15-13-19-7-2-4-11-23(19)26;1-3-10-20-16(6-1)12-22-25(20)14-18-8-5-9-19(24-18)15-26-21-11-4-2-7-17(21)13-23-26;/h1-11,14-15H,16-17H2;1-13H,14-15H2;/q-2;;
InChIKeyWVZQJTPRJQRKGJ-UHFFFAOYSA-N
MW867.03 g/mol
LogP8.56
Rot. Bonds8

About 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium

1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium (PubChem CID 146965695) has the molecular formula C44H34IrN8-2 and a molecular weight of 867.03 g/mol. Its IUPAC name is 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium.

Molecular Properties

Compound Name1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium
PubChem CID146965695
Molecular FormulaC44H34IrN8-2
Molecular Weight867.03 g/mol
Exact Mass867.25
IUPAC Name1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium
SMILES[Ir].[c-]1cn(Cc2cccc(Cn3c[c-]c4ccccc43)n2)c2ccccc12.c1cc(Cn2ncc3ccccc32)nc(Cn2ncc3ccccc32)c1
InChIInChI=1S/C23H17N3.C21H17N5.Ir/c1-3-10-22-18(6-1)12-14-25(22)16-20-8-5-9-21(24-20)17-26-15-13-19-7-2-4-11-23(19)26;1-3-10-20-16(6-1)12-22-25(20)14-18-8-5-9-19(24-18)15-26-21-11-4-2-7-17(21)13-23-26;/h1-11,14-15H,16-17H2;1-13H,14-15H2;/q-2;;
InChIKeyWVZQJTPRJQRKGJ-UHFFFAOYSA-N
XLogP8.56
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.03
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium?
The IUPAC name of 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium (CID 146965695) is 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium.
What is the SMILES notation for 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium?
The canonical SMILES for 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium is [Ir].[c-]1cn(Cc2cccc(Cn3c[c-]c4ccccc43)n2)c2ccccc12.c1cc(Cn2ncc3ccccc32)nc(Cn2ncc3ccccc32)c1.
What is the InChIKey of 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium?
The InChIKey is WVZQJTPRJQRKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3.C21H17N5.Ir/c1-3-10-22-18(6-1)12-14-25(22)16-20-8-5-9-21(24-20)17-26-15-13-19-7-2-4-11-23(19)26;1-3-10-20-16(6-1)12-22-25(20)14-18-8-5-9-19(24-18)15-26-21-11-4-2-7-17(21)13-23-26;/h1-11,14-15H,16-17H2;1-13H,14-15H2;/q-2;;.
What are the key properties of 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium?
1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium has a molecular weight of 867.03 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(indazol-1-ylmethyl)-2-pyridinyl]methyl]indazole;1-[[6-(3H-indol-3-id-1-ylmethyl)-2-pyridinyl]methyl]-3H-indol-3-ide;iridium is sourced from PubChem (CID 146965695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).