7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)

C68H74F4Ir2N4O6-2 — CID 161325787

IUPAC7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.COc1c[c-]c2c(c1)c1cc(OC)ccc1c1nc(-c3ccccc3)cnc21.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.[Ir].[Ir]
InChIInChI=1S/C24H17N2O2.C22H9F4N2.2C11H24O2.2Ir/c1-27-16-8-10-18-20(12-16)21-13-17(28-2)9-11-19(21)24-23(18)25-14-22(26-24)15-6-4-3-5-7-15;23-17-15-12-8-4-5-9-13(12)21-22(16(15)18(24)20(26)19(17)25)28-14(10-27-21)11-6-2-1-3-7-11;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;/h3-9,11-14H,1-2H3;1-8,10H;2*8-9,12-13H,7H2,1-6H3;;/q2*-1;;;;
InChIKeyLRSTVJBAJOVJSF-UHFFFAOYSA-N
MW1503.79 g/mol
LogP15.76
Rot. Bonds8

About 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)

7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol) (PubChem CID 161325787) has the molecular formula C68H74F4Ir2N4O6-2 and a molecular weight of 1503.79 g/mol. Its IUPAC name is 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol).

Molecular Properties

Compound Name7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)
PubChem CID161325787
Molecular FormulaC68H74F4Ir2N4O6-2
Molecular Weight1503.79 g/mol
Exact Mass1504.48
IUPAC Name7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.COc1c[c-]c2c(c1)c1cc(OC)ccc1c1nc(-c3ccccc3)cnc21.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.[Ir].[Ir]
InChIInChI=1S/C24H17N2O2.C22H9F4N2.2C11H24O2.2Ir/c1-27-16-8-10-18-20(12-16)21-13-17(28-2)9-11-19(21)24-23(18)25-14-22(26-24)15-6-4-3-5-7-15;23-17-15-12-8-4-5-9-13(12)21-22(16(15)18(24)20(26)19(17)25)28-14(10-27-21)11-6-2-1-3-7-11;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;/h3-9,11-14H,1-2H3;1-8,10H;2*8-9,12-13H,7H2,1-6H3;;/q2*-1;;;;
InChIKeyLRSTVJBAJOVJSF-UHFFFAOYSA-N
XLogP15.76
TPSA150.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001503.79
LogP ≤ 515.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol) with MolForge

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Related Compounds

7,10-dimethyl-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum
CID 58019519
3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;pentane-2,4-diol;platinum
CID 58019486
3-(3,5-dimethylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;pentane-2,4-diol
CID 58019467
tris(3-(4-tert-butylphenyl)-12H-phenanthro[9,10-b]pyrazin-12-ide);iridium(3+)
CID 58224667
3-(4-methoxyphenyl)phenanthro[9,10-b]pyrazine
CID 58019529
3,5-diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834
4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline
CID 70909545
7,10-dimethoxy-1,12-dimethyl-3-phenylphenanthro[9,10-b]pyrazin-1-ium
CID 59755253
1,3-dimethoxypropane-1,3-diol;5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium
CID 58991490
7,10-diphenyl-3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58224563
4-phenyl-11-tetraphenylen-2-yl-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484185
1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium
CID 58991397

Frequently Asked Questions

What is the IUPAC name of 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)?
The IUPAC name of 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol) (CID 161325787) is 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol).
What is the SMILES notation for 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)?
The canonical SMILES for 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol) is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.COc1c[c-]c2c(c1)c1cc(OC)ccc1c1nc(-c3ccccc3)cnc21.Fc1c(F)c(F)c2c3nc(-c4ccccc4)cnc3c3[c-]cccc3c2c1F.[Ir].[Ir].
What is the InChIKey of 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)?
The InChIKey is LRSTVJBAJOVJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2O2.C22H9F4N2.2C11H24O2.2Ir/c1-27-16-8-10-18-20(12-16)21-13-17(28-2)9-11-19(21)24-23(18)25-14-22(26-24)15-6-4-3-5-7-15;23-17-15-12-8-4-5-9-13(12)21-22(16(15)18(24)20(26)19(17)25)28-14(10-27-21)11-6-2-1-3-7-11;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;/h3-9,11-14H,1-2H3;1-8,10H;2*8-9,12-13H,7H2,1-6H3;;/q2*-1;;;;.
What are the key properties of 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol)?
7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol) has a molecular weight of 1503.79 g/mol, XLogP of 15.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(iridium);5,6,7,8-tetrafluoro-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;bis(2,2,6,6-tetramethylheptane-3,5-diol) is sourced from PubChem (CID 161325787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).