2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)

C42H24F6IrN3S3 — CID 59894021

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
SMILESCc1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/2C14H7F3NS.C14H10NS.Ir/c2*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-10-6-7-12(15-9-10)14-8-11-4-2-3-5-13(11)16-14;/h2*1-6,8H;2-7,9H,1H3;/q3*-1;+3
InChIKeyDROAKNXXKOPKHO-UHFFFAOYSA-N
MW973.08 g/mol
LogP13.63
Rot. Bonds3

About 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)

2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) (PubChem CID 59894021) has the molecular formula C42H24F6IrN3S3 and a molecular weight of 973.08 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+).

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
PubChem CID59894021
Molecular FormulaC42H24F6IrN3S3
Molecular Weight973.08 g/mol
Exact Mass973.07
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
SMILESCc1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/2C14H7F3NS.C14H10NS.Ir/c2*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-10-6-7-12(15-9-10)14-8-11-4-2-3-5-13(11)16-14;/h2*1-6,8H;2-7,9H,1H3;/q3*-1;+3
InChIKeyDROAKNXXKOPKHO-UHFFFAOYSA-N
XLogP13.63
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.08
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
Tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 22635189
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 23593031
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 23593033
1-(3H-1-benzothiophen-3-id-2-yl)-4-naphthalen-1-ylisoquinoline;2-methyl-6-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum(2+)
CID 57872615
iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine)
CID 58681581
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 60122378
iridium(3+);tris(2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine)
CID 60123070
Tris(2-(benzo(b)thiophen-2-yl)pyridineiridium(III)
CID 72655774
9,13-Bis[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
CID 121384543
9-(3,5-Dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
CID 134185494
Fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-lambda4-sulfane
CID 144612442

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) (CID 59894021) is 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+).
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) is Cc1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3].
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
The InChIKey is DROAKNXXKOPKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H7F3NS.C14H10NS.Ir/c2*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-10-6-7-12(15-9-10)14-8-11-4-2-3-5-13(11)16-14;/h2*1-6,8H;2-7,9H,1H3;/q3*-1;+3.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)?
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) has a molecular weight of 973.08 g/mol, XLogP of 13.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+) is sourced from PubChem (CID 59894021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).