2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C30H26F3IrNO2 — CID 59859358

IUPAC2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc(C(F)(F)F)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C25H17F3N.C5H8O2.Ir/c1-24(2)20-13-16(23-12-8-15-5-3-4-6-22(15)29-23)7-10-18(20)19-11-9-17(14-21(19)24)25(26,27)28;1-4(6)3-5(2)7;/h3-6,8-14H,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyVKVCNLDLTJCREU-LWFKIUJUSA-O
MW681.75 g/mol
LogP8.04
Rot. Bonds2

About 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 59859358) has the molecular formula C30H26F3IrNO2 and a molecular weight of 681.75 g/mol. Its IUPAC name is 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID59859358
Molecular FormulaC30H26F3IrNO2
Molecular Weight681.75 g/mol
Exact Mass682.15
IUPAC Name2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc(C(F)(F)F)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C25H17F3N.C5H8O2.Ir/c1-24(2)20-13-16(23-12-8-15-5-3-4-6-22(15)29-23)7-10-18(20)19-11-9-17(14-21(19)24)25(26,27)28;1-4(6)3-5(2)7;/h3-6,8-14H,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyVKVCNLDLTJCREU-LWFKIUJUSA-O
XLogP8.04
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-1-prop-2-enyl-3-(trifluoromethyl)indolo[2,1-a]isoquinoline
CID 132491904
(5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one
CID 162417079
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;trimethyl-[2-(3-methylbenzene-6-id-1-yl)quinolin-6-yl]silane
CID 57661223
[2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinolin-6-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57661226
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739179
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739237
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739261
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 57944228
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 58162361
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
CID 59288700
iridium;2-[9-phenyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859319

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 59859358) is 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc(C(F)(F)F)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is VKVCNLDLTJCREU-LWFKIUJUSA-O. The full InChI is InChI=1S/C25H17F3N.C5H8O2.Ir/c1-24(2)20-13-16(23-12-8-15-5-3-4-6-22(15)29-23)7-10-18(20)19-11-9-17(14-21(19)24)25(26,27)28;1-4(6)3-5(2)7;/h3-6,8-14H,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 681.75 g/mol, XLogP of 8.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 59859358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).