bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium

C55H61Ir2N6O4- — CID 157231890

IUPACbis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium
SMILESC.CC(O)CC(C)O.CC(O)CC(C)O.Cc1cc(-c2[c-]cccc2)ncn1.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.c1ccc(-c2cc3[n+](cn2)Cc2ccccc2-3)cc1
InChIInChI=1S/C17H13N2.C16H11N2.C11H9N2.2C5H12O2.CH4.2Ir/c1-2-6-13(7-3-1)16-10-17-15-9-5-4-8-14(15)11-19(17)12-18-16;1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;1-9-7-11(13-8-12-9)10-5-3-2-4-6-10;2*1-4(6)3-5(2)7;;;/h1-10,12H,11H2;1-9,11-12H;2-5,7-8H,1H3;2*4-7H,3H2,1-2H3;1H4;;/q+1;2*-1;;;;;
InChIKeyKFHLJEYNTZCKSV-UHFFFAOYSA-N
MW1254.56 g/mol
LogP9.84
Rot. Bonds8

About bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium

bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium (PubChem CID 157231890) has the molecular formula C55H61Ir2N6O4- and a molecular weight of 1254.56 g/mol. Its IUPAC name is bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium.

Molecular Properties

Compound Namebis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium
PubChem CID157231890
Molecular FormulaC55H61Ir2N6O4-
Molecular Weight1254.56 g/mol
Exact Mass1255.40
IUPAC Namebis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium
SMILESC.CC(O)CC(C)O.CC(O)CC(C)O.Cc1cc(-c2[c-]cccc2)ncn1.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.c1ccc(-c2cc3[n+](cn2)Cc2ccccc2-3)cc1
InChIInChI=1S/C17H13N2.C16H11N2.C11H9N2.2C5H12O2.CH4.2Ir/c1-2-6-13(7-3-1)16-10-17-15-9-5-4-8-14(15)11-19(17)12-18-16;1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;1-9-7-11(13-8-12-9)10-5-3-2-4-6-10;2*1-4(6)3-5(2)7;;;/h1-10,12H,11H2;1-9,11-12H;2-5,7-8H,1H3;2*4-7H,3H2,1-2H3;1H4;;/q+1;2*-1;;;;;
InChIKeyKFHLJEYNTZCKSV-UHFFFAOYSA-N
XLogP9.84
TPSA149.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.56
LogP ≤ 59.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium?
The IUPAC name of bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium (CID 157231890) is bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium.
What is the SMILES notation for bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium?
The canonical SMILES for bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium is C.CC(O)CC(C)O.CC(O)CC(C)O.Cc1cc(-c2[c-]cccc2)ncn1.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.c1ccc(-c2cc3[n+](cn2)Cc2ccccc2-3)cc1.
What is the InChIKey of bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium?
The InChIKey is KFHLJEYNTZCKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2.C16H11N2.C11H9N2.2C5H12O2.CH4.2Ir/c1-2-6-13(7-3-1)16-10-17-15-9-5-4-8-14(15)11-19(17)12-18-16;1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;1-9-7-11(13-8-12-9)10-5-3-2-4-6-10;2*1-4(6)3-5(2)7;;;/h1-10,12H,11H2;1-9,11-12H;2-5,7-8H,1H3;2*4-7H,3H2,1-2H3;1H4;;/q+1;2*-1;;;;;.
What are the key properties of bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium?
bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium has a molecular weight of 1254.56 g/mol, XLogP of 9.84, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methane;4-methyl-6-phenylpyrimidine;bis(pentane-2,4-diol);6-phenyl-4-phenylpyrimidine;3-phenyl-9H-pyrimido[6,1-a]isoindol-10-ium is sourced from PubChem (CID 157231890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).