6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

C137H89F4Ir5N6O6S-5 — CID 160838876

IUPAC6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
SMILESCc1ccc2c(-c3[c-]ccc4c(F)cccc34)nc3ccccc3c2c1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nc2ccccc2c2ccccc12.[c-]1ccc2ccccc2c1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C24H15FN.2C23H14N.2C19H12N.C15H12O2.C8H5F3O2S.C6H5NO2.5Ir/c1-15-12-13-20-21(14-15)18-6-2-3-11-23(18)26-24(20)19-9-4-8-17-16(19)7-5-10-22(17)25;1-2-10-17-16(8-1)9-7-14-20(17)23-21-13-4-3-11-18(21)19-12-5-6-15-22(19)24-23;1-2-8-17-15-18(14-13-16(17)7-1)23-21-11-4-3-9-19(21)20-10-5-6-12-22(20)24-23;2*1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;8-6(9)5-3-1-2-4-7-5;;;;;/h2-8,10-14H,1H3;2*1-13,15H;2*1-8,10-13H;1-11,16H;1-4,13H;1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;
InChIKeyURIZHIVXWXPZNC-UHFFFAOYSA-N
MW2984.40 g/mol
LogP35.35
Rot. Bonds11

About 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 160838876) has the molecular formula C137H89F4Ir5N6O6S-5 and a molecular weight of 2984.40 g/mol. Its IUPAC name is 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
PubChem CID160838876
Molecular FormulaC137H89F4Ir5N6O6S-5
Molecular Weight2984.40 g/mol
Exact Mass2986.47
IUPAC Name6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
SMILESCc1ccc2c(-c3[c-]ccc4c(F)cccc34)nc3ccccc3c2c1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nc2ccccc2c2ccccc12.[c-]1ccc2ccccc2c1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C24H15FN.2C23H14N.2C19H12N.C15H12O2.C8H5F3O2S.C6H5NO2.5Ir/c1-15-12-13-20-21(14-15)18-6-2-3-11-23(18)26-24(20)19-9-4-8-17-16(19)7-5-10-22(17)25;1-2-10-17-16(8-1)9-7-14-20(17)23-21-13-4-3-11-18(21)19-12-5-6-15-22(19)24-23;1-2-8-17-15-18(14-13-16(17)7-1)23-21-11-4-3-9-19(21)20-10-5-6-12-22(20)24-23;2*1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;8-6(9)5-3-1-2-4-7-5;;;;;/h2-8,10-14H,1H3;2*1-13,15H;2*1-8,10-13H;1-11,16H;1-4,13H;1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;
InChIKeyURIZHIVXWXPZNC-UHFFFAOYSA-N
XLogP35.35
TPSA189.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002984.40
LogP ≤ 535.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The IUPAC name of 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (CID 160838876) is 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.
What is the SMILES notation for 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The canonical SMILES for 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is Cc1ccc2c(-c3[c-]ccc4c(F)cccc34)nc3ccccc3c2c1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nc2ccccc2c2ccccc12.[c-]1ccc2ccccc2c1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.
What is the InChIKey of 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is URIZHIVXWXPZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN.2C23H14N.2C19H12N.C15H12O2.C8H5F3O2S.C6H5NO2.5Ir/c1-15-12-13-20-21(14-15)18-6-2-3-11-23(18)26-24(20)19-9-4-8-17-16(19)7-5-10-22(17)25;1-2-10-17-16(8-1)9-7-14-20(17)23-21-13-4-3-11-18(21)19-12-5-6-15-22(19)24-23;1-2-8-17-15-18(14-13-16(17)7-1)23-21-11-4-3-9-19(21)20-10-5-6-12-22(20)24-23;2*1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;8-6(9)5-3-1-2-4-7-5;;;;;/h2-8,10-14H,1H3;2*1-13,15H;2*1-8,10-13H;1-11,16H;1-4,13H;1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;.
What are the key properties of 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 2984.40 g/mol, XLogP of 35.35, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2H-naphthalen-2-id-1-yl)-9-methylphenanthridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;pentakis(iridium);6-(2H-naphthalen-2-id-1-yl)phenanthridine;6-(3H-naphthalen-3-id-2-yl)phenanthridine;bis(6-phenylphenanthridine);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 160838876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).