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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C102H74F13Ir6N12O8-7 — CID 160916827

IUPAC2-[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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC(=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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H6F6N.2C11H6F2N.2C11H8N.C8H4F3N4.2C6H5NO2.2C5H8O2.6Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;;;;;;/h1-7,9-11H;1-5,7H;2*1-4,6-7H;2*1-6,8-9H;1-4H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;
InChIKeyRSGDXSKTVHGTMF-UHFFFAOYSA-N
MW2996.07 g/mol
LogP24.17
Rot. Bonds11

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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 160916827) has the molecular formula C102H74F13Ir6N12O8-7 and a molecular weight of 2996.07 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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name2-[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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID160916827
Molecular FormulaC102H74F13Ir6N12O8-7
Molecular Weight2996.07 g/mol
Exact Mass2999.34
IUPAC Name2-[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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCC(=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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H6F6N.2C11H6F2N.2C11H8N.C8H4F3N4.2C6H5NO2.2C5H8O2.6Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;;;;;;/h1-7,9-11H;1-5,7H;2*1-4,6-7H;2*1-6,8-9H;1-4H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;
InChIKeyRSGDXSKTVHGTMF-UHFFFAOYSA-N
XLogP24.17
TPSA305.09 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002996.07
LogP ≤ 524.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}

Analyze 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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 160916827) 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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is RSGDXSKTVHGTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H6F6N.2C11H6F2N.2C11H8N.C8H4F3N4.2C6H5NO2.2C5H8O2.6Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;;;;;;/h1-7,9-11H;1-5,7H;2*1-4,6-7H;2*1-6,8-9H;1-4H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q7*-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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2996.07 g/mol, XLogP of 24.17, 11 rotatable bonds, 4 hydrogen bond donors, and 17 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);hexakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 160916827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).