2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C173H166F4Ir4N13O6S-4 — CID 157400984

About 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine

2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 157400984) has the molecular formula C173H166F4Ir4N13O6S-4 and a molecular weight of 3400.24 g/mol. Its IUPAC name is 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 157400984
• Molecular Formula: C173H166F4Ir4N13O6S-4
• Molecular Weight: 3400.24 g/mol
• Exact Mass: 3401.13
• IUPAC Name: 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine
• SMILES: C.C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.Fc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Nc1ccccc1[S-].O=C(O)c1ccccn1.[C-]#[N+]c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[H]/[O+]=C(/C=C(C)O)N(C)C.[H]/[O+]=C(\C)C(C#N)=C(C)O.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C23H20N.C20H11N2.C20H14N.C19H11FN.C15H16N.C12H7F3N.2C11H8N.C6H5NO2.C6H11NO2.C6H7NO2.C6H7NS.8C2H4.2CH4.4Ir/c1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;1-21-16-7-4-6-15(13-16)20-19-10-9-14-5-2-3-8-17(14)18(19)11-12-22-20;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;20-15-6-3-5-14(12-15)19-18-9-8-13-4-1-2-7-16(13)17(18)10-11-21-19;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-5(8)4-6(9)7(2)3;1-4(8)6(3-7)5(2)9;7-5-3-1-2-4-6(5)8;8*1-2;;;;;;/h4-7,9-15H,1-3H3;2-5,7-13H;2-6,8-13H,1H3;1-4,6-12H;4-7,9-11H,1-3H3;1-3,5-8H;2*1-6,8-9H;1-4H,(H,8,9);4,8H,1-3H3;8H,1-2H3;1-4,8H,7H2;8*1-2H2;2*1H4;;;;/q8*-1;;;;;;;;;;;;;;;;;;+3/p+1
• InChIKey: QVSRWEIYUUHJJD-UHFFFAOYSA-O
• XLogP: 45.28
• TPSA: 293.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3400.24
LogP ≤ 5	45.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 157400984) is 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is C.C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.FC(F)(F)c1cc[c-]c(-c2ccccn2)c1.Fc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Nc1ccccc1[S-].O=C(O)c1ccccn1.[C-]#[N+]c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[H]/[O+]=C(/C=C(C)O)N(C)C.[H]/[O+]=C(\C)C(C#N)=C(C)O.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is QVSRWEIYUUHJJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N.C20H11N2.C20H14N.C19H11FN.C15H16N.C12H7F3N.2C11H8N.C6H5NO2.C6H11NO2.C6H7NO2.C6H7NS.8C2H4.2CH4.4Ir/c1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;1-21-16-7-4-6-15(13-16)20-19-10-9-14-5-2-3-8-17(14)18(19)11-12-22-20;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;20-15-6-3-5-14(12-15)19-18-9-8-13-4-1-2-7-16(13)17(18)10-11-21-19;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;1-5(8)4-6(9)7(2)3;1-4(8)6(3-7)5(2)9;7-5-3-1-2-4-6(5)8;8*1-2;;;;;;/h4-7,9-15H,1-3H3;2-5,7-13H;2-6,8-13H,1H3;1-4,6-12H;4-7,9-11H,1-3H3;1-3,5-8H;2*1-6,8-9H;1-4H,(H,8,9);4,8H,1-3H3;8H,1-2H3;1-4,8H,7H2;8*1-2H2;2*1H4;;;;/q8*-1;;;;;;;;;;;;;;;;;;+3/p+1.

What are the key properties of 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 3400.24 g/mol, XLogP of 45.28, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminobenzenethiolate;4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-phenylpyridine;(3-cyano-4-hydroxypent-3-en-2-ylidene)oxidanium;[1-(dimethylamino)-3-hydroxybut-2-enylidene]oxidanium;ethene;4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;tris(iridium);iridium(3+);4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;methane;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 157400984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).