1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)

C64H50IrN3 — CID 58616107

IUPAC1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir+3]
InChIInChI=1S/C24H18N.2C20H16N.Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;2*1-20(2)17-8-4-3-7-15(17)16-11-10-14(13-18(16)20)19-9-5-6-12-21-19;/h3-10,12-15H,1-2H3;2*3-9,11-13H,1-2H3;/q3*-1;+3
InChIKeyULWGODRCWFRKLN-UHFFFAOYSA-N
MW1053.34 g/mol
LogP15.72
Rot. Bonds3

About 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)

1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+) (PubChem CID 58616107) has the molecular formula C64H50IrN3 and a molecular weight of 1053.34 g/mol. Its IUPAC name is 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+).

Molecular Properties

Compound Name1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)
PubChem CID58616107
Molecular FormulaC64H50IrN3
Molecular Weight1053.34 g/mol
Exact Mass1053.36
IUPAC Name1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir+3]
InChIInChI=1S/C24H18N.2C20H16N.Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;2*1-20(2)17-8-4-3-7-15(17)16-11-10-14(13-18(16)20)19-9-5-6-12-21-19;/h3-10,12-15H,1-2H3;2*3-9,11-13H,1-2H3;/q3*-1;+3
InChIKeyULWGODRCWFRKLN-UHFFFAOYSA-N
XLogP15.72
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.34
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
5,10,15,20-Tetra(isoquinolin-3-yl)-21,23-dihydroporphyrin
CID 16158938
2,10-Dinaphthalen-1-yl-6,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4,6,8(15),9,11-heptaene
CID 134962306
3-Pyridin-2-yl-1-(pyridin-2-ylmethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 162400374
Iridium(3+) tris(2-(isoquinolin-1-yl)benzen-1-ide)
CID 53384374
3-(4-(3,5-Di-t-butylphenyl)-6-phenylpyridin-2-yl)isoquinoline
CID 59615524
Tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium
CID 170518310
2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 164641387

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)?
The IUPAC name of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+) (CID 58616107) is 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+).
What is the SMILES notation for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)?
The canonical SMILES for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+) is CC1(C)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir+3].
What is the InChIKey of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)?
The InChIKey is ULWGODRCWFRKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.2C20H16N.Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;2*1-20(2)17-8-4-3-7-15(17)16-11-10-14(13-18(16)20)19-9-5-6-12-21-19;/h3-10,12-15H,1-2H3;2*3-9,11-13H,1-2H3;/q3*-1;+3.
What are the key properties of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)?
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+) has a molecular weight of 1053.34 g/mol, XLogP of 15.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+) is sourced from PubChem (CID 58616107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).