iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol

C29H27IrN2O2- — CID 140662387

IUPACiridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Ir].[c-]1cc2ccccc2cc1-c1cc(-c2ccc3ccccc3c2)ncn1
InChIInChI=1S/C24H15N2.C5H12O2.Ir/c1-3-7-19-13-21(11-9-17(19)5-1)23-15-24(26-16-25-23)22-12-10-18-6-2-4-8-20(18)14-22;1-4(6)3-5(2)7;/h1-11,13-16H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyDSCIUIURXRJGIK-UHFFFAOYSA-N
MW627.76 g/mol
LogP6.05
Rot. Bonds4

About iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol

iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol (PubChem CID 140662387) has the molecular formula C29H27IrN2O2- and a molecular weight of 627.76 g/mol. Its IUPAC name is iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol
PubChem CID140662387
Molecular FormulaC29H27IrN2O2-
Molecular Weight627.76 g/mol
Exact Mass628.17
IUPAC Nameiridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Ir].[c-]1cc2ccccc2cc1-c1cc(-c2ccc3ccccc3c2)ncn1
InChIInChI=1S/C24H15N2.C5H12O2.Ir/c1-3-7-19-13-21(11-9-17(19)5-1)23-15-24(26-16-25-23)22-12-10-18-6-2-4-8-20(18)14-22;1-4(6)3-5(2)7;/h1-11,13-16H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyDSCIUIURXRJGIK-UHFFFAOYSA-N
XLogP6.05
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol?
The IUPAC name of iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol (CID 140662387) is iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol.
What is the SMILES notation for iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol?
The canonical SMILES for iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol is CC(O)CC(C)O.[Ir].[c-]1cc2ccccc2cc1-c1cc(-c2ccc3ccccc3c2)ncn1.
What is the InChIKey of iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol?
The InChIKey is DSCIUIURXRJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N2.C5H12O2.Ir/c1-3-7-19-13-21(11-9-17(19)5-1)23-15-24(26-16-25-23)22-12-10-18-6-2-4-8-20(18)14-22;1-4(6)3-5(2)7;/h1-11,13-16H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol?
iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol has a molecular weight of 627.76 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;pentane-2,4-diol is sourced from PubChem (CID 140662387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).