10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C127H97F11Ir10N10O2S-10 — CID 158591497

IUPAC10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC.CC.COC.COC.FC(F)(F)c1ccc[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C15H10N.C13H8NS.C13H8N.C12H7F3N.4C11H6F2N.2C11H8N.2C2H6O.2C2H6.10Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;13-12(14,15)10-6-2-1-5-9(10)11-7-3-4-8-16-11;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;12-9-5-4-8(7-10(9)13)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-3-2;2*1-2;;;;;;;;;;/h1-6,8-11H;1-6,8-9H;1-5,7-9H;1-4,6-8H;3*1-4,6-7H;1-3,5-7H;2*1-6,8-9H;2*1-2H3;2*1-2H3;;;;;;;;;;/q10*-1;;;;;;;;;;;;;;
InChIKeyBIYQNKIBOMNZJZ-UHFFFAOYSA-N
MW3958.46 g/mol
LogP33.18
Rot. Bonds9

About 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine

10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 158591497) has the molecular formula C127H97F11Ir10N10O2S-10 and a molecular weight of 3958.46 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID158591497
Molecular FormulaC127H97F11Ir10N10O2S-10
Molecular Weight3958.46 g/mol
Exact Mass3964.37
IUPAC Name10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC.CC.COC.COC.FC(F)(F)c1ccc[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C15H10N.C13H8NS.C13H8N.C12H7F3N.4C11H6F2N.2C11H8N.2C2H6O.2C2H6.10Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;13-12(14,15)10-6-2-1-5-9(10)11-7-3-4-8-16-11;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;12-9-5-4-8(7-10(9)13)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-3-2;2*1-2;;;;;;;;;;/h1-6,8-11H;1-6,8-9H;1-5,7-9H;1-4,6-8H;3*1-4,6-7H;1-3,5-7H;2*1-6,8-9H;2*1-2H3;2*1-2H3;;;;;;;;;;/q10*-1;;;;;;;;;;;;;;
InChIKeyBIYQNKIBOMNZJZ-UHFFFAOYSA-N
XLogP33.18
TPSA147.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003958.46
LogP ≤ 533.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 158591497) is 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC.CC.COC.COC.FC(F)(F)c1ccc[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is BIYQNKIBOMNZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H8NS.C13H8N.C12H7F3N.4C11H6F2N.2C11H8N.2C2H6O.2C2H6.10Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;13-12(14,15)10-6-2-1-5-9(10)11-7-3-4-8-16-11;3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;12-9-5-4-8(7-10(9)13)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-3-2;2*1-2;;;;;;;;;;/h1-6,8-11H;1-6,8-9H;1-5,7-9H;1-4,6-8H;3*1-4,6-7H;1-3,5-7H;2*1-6,8-9H;2*1-2H3;2*1-2H3;;;;;;;;;;/q10*-1;;;;;;;;;;;;;;.
What are the key properties of 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 3958.46 g/mol, XLogP of 33.18, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[h]quinolin-10-ide;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(3,4-difluorobenzene-6-id-1-yl)pyridine;ethane;decakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158591497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).