tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline

C75H45F15Ir3N3-3 — CID 162039923

IUPACtris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
SMILESCC1(C(F)(F)F)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc(C(F)(F)F)cc21.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.Cc1c(-c2[c-]cc3c(c2)C(C)(C(F)(F)F)c2cc(C(F)(F)F)ccc2-3)ncc2ccccc12.[Ir].[Ir].[Ir]
InChIInChI=1S/C26H16F6N.C25H14F6N.C24H15F3N.3Ir/c1-14-18-6-4-3-5-16(18)13-33-23(14)15-7-9-19-20-10-8-17(25(27,28)29)12-22(20)24(2,21(19)11-15)26(30,31)32;1-23(25(29,30)31)20-10-15(22-11-14-4-2-3-5-16(14)13-32-22)6-8-18(20)19-9-7-17(12-21(19)23)24(26,27)28;1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;;;/h3-6,8-13H,1-2H3;2-5,7-13H,1H3;2-9,11-14H,1H3;;;/q3*-1;;;
InChIKeyYYKIWTNEXIQDAZ-UHFFFAOYSA-N
MW1849.83 g/mol
LogP21.99
Rot. Bonds3

About tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline

tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline (PubChem CID 162039923) has the molecular formula C75H45F15Ir3N3-3 and a molecular weight of 1849.83 g/mol. Its IUPAC name is tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline.

Molecular Properties

Compound Nametris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
PubChem CID162039923
Molecular FormulaC75H45F15Ir3N3-3
Molecular Weight1849.83 g/mol
Exact Mass1851.23
IUPAC Nametris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
SMILESCC1(C(F)(F)F)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc(C(F)(F)F)cc21.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.Cc1c(-c2[c-]cc3c(c2)C(C)(C(F)(F)F)c2cc(C(F)(F)F)ccc2-3)ncc2ccccc12.[Ir].[Ir].[Ir]
InChIInChI=1S/C26H16F6N.C25H14F6N.C24H15F3N.3Ir/c1-14-18-6-4-3-5-16(18)13-33-23(14)15-7-9-19-20-10-8-17(25(27,28)29)12-22(20)24(2,21(19)11-15)26(30,31)32;1-23(25(29,30)31)20-10-15(22-11-14-4-2-3-5-16(14)13-32-22)6-8-18(20)19-9-7-17(12-21(19)23)24(26,27)28;1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;;;/h3-6,8-13H,1-2H3;2-5,7-13H,1H3;2-9,11-14H,1H3;;;/q3*-1;;;
InChIKeyYYKIWTNEXIQDAZ-UHFFFAOYSA-N
XLogP21.99
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001849.83
LogP ≤ 521.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline with MolForge

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Related Compounds

(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
Manganese(2+);tris(2-pyridin-2-ylpyridine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139098886
3-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)isoquinoline
CID 155908903
CID 168352482
CID 168352482
Iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)
CID 22184120
1-(4-Fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
CID 58184658
5-Fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)
CID 58184670
Bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline
CID 58233432
2-[3-Methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[4-[2-methyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum(2+)
CID 58401567

Frequently Asked Questions

What is the IUPAC name of tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline?
The IUPAC name of tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline (CID 162039923) is tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline.
What is the SMILES notation for tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline?
The canonical SMILES for tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline is CC1(C(F)(F)F)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc(C(F)(F)F)cc21.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.Cc1c(-c2[c-]cc3c(c2)C(C)(C(F)(F)F)c2cc(C(F)(F)F)ccc2-3)ncc2ccccc12.[Ir].[Ir].[Ir].
What is the InChIKey of tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline?
The InChIKey is YYKIWTNEXIQDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N.C25H14F6N.C24H15F3N.3Ir/c1-14-18-6-4-3-5-16(18)13-33-23(14)15-7-9-19-20-10-8-17(25(27,28)29)12-22(20)24(2,21(19)11-15)26(30,31)32;1-23(25(29,30)31)20-10-15(22-11-14-4-2-3-5-16(14)13-32-22)6-8-18(20)19-9-7-17(12-21(19)23)24(26,27)28;1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;;;/h3-6,8-13H,1-2H3;2-5,7-13H,1H3;2-9,11-14H,1H3;;;/q3*-1;;;.
What are the key properties of tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline?
tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline has a molecular weight of 1849.83 g/mol, XLogP of 21.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline is sourced from PubChem (CID 162039923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).