octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate)

C96H120Ir2N16O16-8 — CID 173040910

IUPACoctakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate)
SMILESC1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.[Ir].[Ir]
InChIInChI=1S/8C8H12.8C4H4N2O2.2Ir/c8*1-2-4-6-8-7-5-3-1;8*7-4(8)3-1-2-5-6-3;;/h8*1-2,7-8H,3-6H2;8*1-2H,(H,5,6)(H,7,8);;/p-8/b8*2-1-,8-7?;;;;;;;;;;
InChIKeyBLOABWVZOYERAW-WNAOLFABSA-F
MW2138.55 g/mol
LogP11.56
Rot. Bonds8

About octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate)

octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate) (PubChem CID 173040910) has the molecular formula C96H120Ir2N16O16-8 and a molecular weight of 2138.55 g/mol. Its IUPAC name is octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate).

Molecular Properties

Compound Nameoctakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate)
PubChem CID173040910
Molecular FormulaC96H120Ir2N16O16-8
Molecular Weight2138.55 g/mol
Exact Mass2138.84
IUPAC Nameoctakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate)
SMILESC1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.[Ir].[Ir]
InChIInChI=1S/8C8H12.8C4H4N2O2.2Ir/c8*1-2-4-6-8-7-5-3-1;8*7-4(8)3-1-2-5-6-3;;/h8*1-2,7-8H,3-6H2;8*1-2H,(H,5,6)(H,7,8);;/p-8/b8*2-1-,8-7?;;;;;;;;;;
InChIKeyBLOABWVZOYERAW-WNAOLFABSA-F
XLogP11.56
TPSA550.48 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002138.55
LogP ≤ 511.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate)?
The IUPAC name of octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate) (CID 173040910) is octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate).
What is the SMILES notation for octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate)?
The canonical SMILES for octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate) is C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.C1=CCC/C=C\CC1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.O=C([O-])c1ccn[nH]1.[Ir].[Ir].
What is the InChIKey of octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate)?
The InChIKey is BLOABWVZOYERAW-WNAOLFABSA-F. The full InChI is InChI=1S/8C8H12.8C4H4N2O2.2Ir/c8*1-2-4-6-8-7-5-3-1;8*7-4(8)3-1-2-5-6-3;;/h8*1-2,7-8H,3-6H2;8*1-2H,(H,5,6)(H,7,8);;/p-8/b8*2-1-,8-7?;;;;;;;;;;.
What are the key properties of octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate)?
octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate) has a molecular weight of 2138.55 g/mol, XLogP of 11.56, 8 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for octakis((5Z)-cycloocta-1,5-diene);bis(iridium);octakis(1H-pyrazole-5-carboxylate) is sourced from PubChem (CID 173040910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).