2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)

C63H82FIr3N6O9-3 — CID 161478790

IUPAC2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COc1nc(C)c(C)nc1-c1[c-]cc(F)cc1.COc1nc(C)c(C)nc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)c(C)nc1-c1[c-]cccc1.[Ir].[Ir].[Ir]
InChIInChI=1S/C22H21N2O.C13H12FN2O.C13H13N2O.3C5H12O2.3Ir/c1-13-14(2)24-21(25-5)20(23-13)15-10-11-17-16-8-6-7-9-18(16)22(3,4)19(17)12-15;1-8-9(2)16-13(17-3)12(15-8)10-4-6-11(14)7-5-10;1-9-10(2)15-13(16-3)12(14-9)11-7-5-4-6-8-11;3*1-4(6)3-5(2)7;;;/h6-9,11-12H,1-5H3;4,6-7H,1-3H3;4-7H,1-3H3;3*4-7H,3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeyZQHZFHNKCOUPOA-UHFFFAOYSA-N
MW1663.03 g/mol
LogP10.56
Rot. Bonds12

About 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol) (PubChem CID 161478790) has the molecular formula C63H82FIr3N6O9-3 and a molecular weight of 1663.03 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol).

Molecular Properties

Compound Name2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)
PubChem CID161478790
Molecular FormulaC63H82FIr3N6O9-3
Molecular Weight1663.03 g/mol
Exact Mass1664.50
IUPAC Name2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COc1nc(C)c(C)nc1-c1[c-]cc(F)cc1.COc1nc(C)c(C)nc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)c(C)nc1-c1[c-]cccc1.[Ir].[Ir].[Ir]
InChIInChI=1S/C22H21N2O.C13H12FN2O.C13H13N2O.3C5H12O2.3Ir/c1-13-14(2)24-21(25-5)20(23-13)15-10-11-17-16-8-6-7-9-18(16)22(3,4)19(17)12-15;1-8-9(2)16-13(17-3)12(15-8)10-4-6-11(14)7-5-10;1-9-10(2)15-13(16-3)12(14-9)11-7-5-4-6-8-11;3*1-4(6)3-5(2)7;;;/h6-9,11-12H,1-5H3;4,6-7H,1-3H3;4-7H,1-3H3;3*4-7H,3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeyZQHZFHNKCOUPOA-UHFFFAOYSA-N
XLogP10.56
TPSA226.41 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001663.03
LogP ≤ 510.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol) with MolForge

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Related Compounds

3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol
CID 58991473
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol
CID 58301357
iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine
CID 58461111
1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775744
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
CID 58756225
5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775831
CID 159558057
CID 159558057
2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pentane-2,4-diol
CID 59512721
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)?
The IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol) (CID 161478790) is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol).
What is the SMILES notation for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)?
The canonical SMILES for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol) is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COc1nc(C)c(C)nc1-c1[c-]cc(F)cc1.COc1nc(C)c(C)nc1-c1[c-]cc2c(c1)C(C)(C)c1ccccc1-2.COc1nc(C)c(C)nc1-c1[c-]cccc1.[Ir].[Ir].[Ir].
What is the InChIKey of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)?
The InChIKey is ZQHZFHNKCOUPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2O.C13H12FN2O.C13H13N2O.3C5H12O2.3Ir/c1-13-14(2)24-21(25-5)20(23-13)15-10-11-17-16-8-6-7-9-18(16)22(3,4)19(17)12-15;1-8-9(2)16-13(17-3)12(15-8)10-4-6-11(14)7-5-10;1-9-10(2)15-13(16-3)12(14-9)11-7-5-4-6-8-11;3*1-4(6)3-5(2)7;;;/h6-9,11-12H,1-5H3;4,6-7H,1-3H3;4-7H,1-3H3;3*4-7H,3H2,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol)?
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol) has a molecular weight of 1663.03 g/mol, XLogP of 10.56, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-methoxy-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-methoxy-5,6-dimethylpyrazine;tris(iridium);2-methoxy-5,6-dimethyl-3-phenylpyrazine;tris(pentane-2,4-diol) is sourced from PubChem (CID 161478790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).