2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C126H87F13Ir7N14O8S-8 — CID 158342911

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158342911) has the molecular formula C126H87F13Ir7N14O8S-8 and a molecular weight of 3549.73 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 158342911
• Molecular Formula: C126H87F13Ir7N14O8S-8
• Molecular Weight: 3549.73 g/mol
• Exact Mass: 3553.38
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
• InChI: InChI=1S/C19H12N.C15H10N.C14H9N2.C13H6F6N.C13H8NS.2C11H6F2N.C8H4F3N4.2C6H5NO2.2C5H8O2.7Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;/h1-10,12-13H;1-7,9-11H;1-5,7-10H;1-5,7H;1-5,7-9H;2*1-4,6-7H;1-4H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;/q8*-1
• InChIKey: NVFWTMITDBQMAB-UHFFFAOYSA-N
• XLogP: 30.79
• TPSA: 330.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3549.73
LogP ≤ 5	30.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158342911) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is NVFWTMITDBQMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.C15H10N.C14H9N2.C13H6F6N.C13H8NS.2C11H6F2N.C8H4F3N4.2C6H5NO2.2C5H8O2.7Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;/h1-10,12-13H;1-7,9-11H;1-5,7-10H;1-5,7H;1-5,7-9H;2*1-4,6-7H;1-4H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;/q8*-1;;;;;;;;;;;.

What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 3549.73 g/mol, XLogP of 30.79, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);heptakis(iridium);3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;bis(pyridine-2-carboxylic acid);1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 158342911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).