iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride

C46H28ClIrN4 — CID 54741035

IUPACiridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride
SMILES[Cl-].[Ir+3].[c-]1cccc2c1c1ncccc1c1ccccc21.[c-]1cccc2c1c1ncccc1c1ccccc21.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C17H10N.C12H8N2.ClH.Ir/c2*1-2-7-14-12(6-1)13-8-3-4-9-15(13)17-16(14)10-5-11-18-17;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*1-8,10-11H;1-8H;1H;/q2*-1;;;+3/p-1
InChIKeyMBZANKDUBLSHSS-UHFFFAOYSA-M
MW864.43 g/mol
LogP8.47
Rot. Bonds

About iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride

iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride (PubChem CID 54741035) has the molecular formula C46H28ClIrN4 and a molecular weight of 864.43 g/mol. Its IUPAC name is iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride.

Molecular Properties

Compound Nameiridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride
PubChem CID54741035
Molecular FormulaC46H28ClIrN4
Molecular Weight864.43 g/mol
Exact Mass864.16
IUPAC Nameiridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride
SMILES[Cl-].[Ir+3].[c-]1cccc2c1c1ncccc1c1ccccc21.[c-]1cccc2c1c1ncccc1c1ccccc21.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C17H10N.C12H8N2.ClH.Ir/c2*1-2-7-14-12(6-1)13-8-3-4-9-15(13)17-16(14)10-5-11-18-17;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*1-8,10-11H;1-8H;1H;/q2*-1;;;+3/p-1
InChIKeyMBZANKDUBLSHSS-UHFFFAOYSA-M
XLogP8.47
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.43
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride?
The IUPAC name of iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride (CID 54741035) is iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride.
What is the SMILES notation for iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride?
The canonical SMILES for iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride is [Cl-].[Ir+3].[c-]1cccc2c1c1ncccc1c1ccccc21.[c-]1cccc2c1c1ncccc1c1ccccc21.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride?
The InChIKey is MBZANKDUBLSHSS-UHFFFAOYSA-M. The full InChI is InChI=1S/2C17H10N.C12H8N2.ClH.Ir/c2*1-2-7-14-12(6-1)13-8-3-4-9-15(13)17-16(14)10-5-11-18-17;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*1-8,10-11H;1-8H;1H;/q2*-1;;;+3/p-1.
What are the key properties of iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride?
iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride has a molecular weight of 864.43 g/mol, XLogP of 8.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride is sourced from PubChem (CID 54741035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).