iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)

C48H42F9IrN3+3 — CID 22184120

IUPACiridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CCCC3)nc1.FC(F)(F)c1ccc(-c2ccc3c(c2)CCCC3)nc1.FC(F)(F)c1ccc(-c2ccc3c(c2)CCCC3)nc1.[Ir+3]
InChIInChI=1S/3C16H14F3N.Ir/c3*17-16(18,19)14-7-8-15(20-10-14)13-6-5-11-3-1-2-4-12(11)9-13;/h3*5-10H,1-4H2;/q;;;+3
InChIKeyJBDVHRJFTXVMMM-UHFFFAOYSA-N
MW1024.08 g/mol
LogP13.94
Rot. Bonds3

About iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)

iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine) (PubChem CID 22184120) has the molecular formula C48H42F9IrN3+3 and a molecular weight of 1024.08 g/mol. Its IUPAC name is iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)
PubChem CID22184120
Molecular FormulaC48H42F9IrN3+3
Molecular Weight1024.08 g/mol
Exact Mass1024.28
IUPAC Nameiridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CCCC3)nc1.FC(F)(F)c1ccc(-c2ccc3c(c2)CCCC3)nc1.FC(F)(F)c1ccc(-c2ccc3c(c2)CCCC3)nc1.[Ir+3]
InChIInChI=1S/3C16H14F3N.Ir/c3*17-16(18,19)14-7-8-15(20-10-14)13-6-5-11-3-1-2-4-12(11)9-13;/h3*5-10H,1-4H2;/q;;;+3
InChIKeyJBDVHRJFTXVMMM-UHFFFAOYSA-N
XLogP13.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.08
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide
CID 44158944
3-Benzyl-1-[5-[2,4,5-tris[5-(3-benzylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159304
2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
CID 44159419
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159538
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
(anthracen-9-yl)-N,N-bis((pyridin-2-yl)methyl)methanamine
CID 10079224
4'-(4-Methylphenyl)-2,2'-6',2''-terpyridine
CID 146114
Isoquinolinium, 2,2a(2),2a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris-, bromide (1:3)
CID 23729447
2-[[7-(Isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide
CID 51039365
1-[[7-(Quinolin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]quinolin-1-ium dibromide
CID 54580376

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)?
The IUPAC name of iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine) (CID 22184120) is iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine).
What is the SMILES notation for iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)?
The canonical SMILES for iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine) is FC(F)(F)c1ccc(-c2ccc3c(c2)CCCC3)nc1.FC(F)(F)c1ccc(-c2ccc3c(c2)CCCC3)nc1.FC(F)(F)c1ccc(-c2ccc3c(c2)CCCC3)nc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)?
The InChIKey is JBDVHRJFTXVMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H14F3N.Ir/c3*17-16(18,19)14-7-8-15(20-10-14)13-6-5-11-3-1-2-4-12(11)9-13;/h3*5-10H,1-4H2;/q;;;+3.
What are the key properties of iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)?
iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine) has a molecular weight of 1024.08 g/mol, XLogP of 13.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine) is sourced from PubChem (CID 22184120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).