2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene

C88H65F8Ir3N11O3S-2 — CID 158225426

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
SMILESC=C(O)c1ccccn1.CC(=O)C=C(C)O.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[c-]1cnccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2.c1ccc2c3[n+](ccc2c1)Cc1ccsc1-3
InChIInChI=1S/C16H12N.C14H9N2.C14H10NS.C13H6F6N.C11H6F2N.C8H7N4.C7H7NO.C5H8O2.3Ir/c1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-4-12-10(3-1)5-7-15-9-11-6-8-16-14(11)13(12)15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-6(9)7-4-2-3-5-8-7;1-4(6)3-5(2)7;;;/h1-10H,11H2;1-5,7-10H;1-8H,9H2;1-5,7H;1-4,6-7H;2-5H,1H3;2-5,9H,1H2;3,6H,1-2H3;;;/q+1;-1;+1;3*-1;;;;;
InChIKeyGYSLDAAUKVSVHL-UHFFFAOYSA-N
MW2085.26 g/mol
LogP20.33
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene (PubChem CID 158225426) has the molecular formula C88H65F8Ir3N11O3S-2 and a molecular weight of 2085.26 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
PubChem CID158225426
Molecular FormulaC88H65F8Ir3N11O3S-2
Molecular Weight2085.26 g/mol
Exact Mass2086.38
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
SMILESC=C(O)c1ccccn1.CC(=O)C=C(C)O.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[c-]1cnccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2.c1ccc2c3[n+](ccc2c1)Cc1ccsc1-3
InChIInChI=1S/C16H12N.C14H9N2.C14H10NS.C13H6F6N.C11H6F2N.C8H7N4.C7H7NO.C5H8O2.3Ir/c1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-4-12-10(3-1)5-7-15-9-11-6-8-16-14(11)13(12)15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-6(9)7-4-2-3-5-8-7;1-4(6)3-5(2)7;;;/h1-10H,11H2;1-5,7-10H;1-8H,9H2;1-5,7H;1-4,6-7H;2-5H,1H3;2-5,9H,1H2;3,6H,1-2H3;;;/q+1;-1;+1;3*-1;;;;;
InChIKeyGYSLDAAUKVSVHL-UHFFFAOYSA-N
XLogP20.33
TPSA182.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002085.26
LogP ≤ 520.33
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene 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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene (CID 158225426) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene is C=C(O)c1ccccn1.CC(=O)C=C(C)O.Cc1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[c-]1cnccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2.c1ccc2c3[n+](ccc2c1)Cc1ccsc1-3.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
The InChIKey is GYSLDAAUKVSVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C14H9N2.C14H10NS.C13H6F6N.C11H6F2N.C8H7N4.C7H7NO.C5H8O2.3Ir/c1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-4-12-10(3-1)5-7-15-9-11-6-8-16-14(11)13(12)15;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-6(9)7-4-2-3-5-8-7;1-4(6)3-5(2)7;;;/h1-10H,11H2;1-5,7-10H;1-8H,9H2;1-5,7H;1-4,6-7H;2-5H,1H3;2-5,9H,1H2;3,6H,1-2H3;;;/q+1;-1;+1;3*-1;;;;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene has a molecular weight of 2085.26 g/mol, XLogP of 20.33, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-pyridin-2-ylethenol;15-thia-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene is sourced from PubChem (CID 158225426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).