iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline

C21H21F3IrNO2- — CID 58841507

IUPACiridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir]
InChIInChI=1S/C16H9F3N.C5H12O2.Ir/c17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-4(6)3-5(2)7;/h1-5,7-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyBXMPEXKCFPDPTQ-UHFFFAOYSA-N
MW568.62 g/mol
LogP4.86
Rot. Bonds3

About iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline

iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline (PubChem CID 58841507) has the molecular formula C21H21F3IrNO2- and a molecular weight of 568.62 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
PubChem CID58841507
Molecular FormulaC21H21F3IrNO2-
Molecular Weight568.62 g/mol
Exact Mass569.12
IUPAC Nameiridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir]
InChIInChI=1S/C16H9F3N.C5H12O2.Ir/c17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-4(6)3-5(2)7;/h1-5,7-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyBXMPEXKCFPDPTQ-UHFFFAOYSA-N
XLogP4.86
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenyl-[2-(trifluoromethyl)quinolin-4-yl]methanol
CID 18511481
Cambridge id 5563267
CID 5310824
3-(Quinolin-2-yl)propan-1-ol
CID 21806134
1,1,1-Trifluoro-3-[4-(2-methylquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 2738521
1-(Quinolin-2-yl)propan-2-ol
CID 19432910
(3R,4R)-4-(hydroxymethyl)-1-(quinolin-2-ylmethyl)piperidin-3-ol
CID 56892549
1-(3-Ethyl-2-methylquinolin-4-yl)piperidin-4-ol
CID 84597156
3-(3-Methylquinolin-2-yl)propan-1-ol;hydrochloride
CID 90669010
3,4-Dipropyl-2-(trifluoromethyl)quinoline
CID 85786312
4(3-Hydroxypiperidine-1-yl)-2,8-bis(trifluoromethyl)quinoline
CID 24788547
1,1,1-Trifluoro-2-(quinolin-2-ylmethyl)butan-2-ol
CID 102526334
4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol
CID 139213824

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The IUPAC name of iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline (CID 58841507) is iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline.
What is the SMILES notation for iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The canonical SMILES for iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline is CC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The InChIKey is BXMPEXKCFPDPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N.C5H12O2.Ir/c17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-4(6)3-5(2)7;/h1-5,7-10H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline has a molecular weight of 568.62 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline is sourced from PubChem (CID 58841507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).