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

C29H21F6IrNO2 — CID 59859332

IUPAC3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFC(F)(F)C1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C24H12F6N.C5H8O2.Ir/c25-23(26,27)22(24(28,29)30)19-8-4-3-7-17(19)18-10-9-15(11-20(18)22)21-12-14-5-1-2-6-16(14)13-31-21;1-4(6)3-5(2)7;/h1-8,10-13H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyLJOCKYMIVWADJZ-LWFKIUJUSA-O
MW721.70 g/mol
LogP8.10
Rot. Bonds2

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

3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 59859332) has the molecular formula C29H21F6IrNO2 and a molecular weight of 721.70 g/mol. Its IUPAC name is 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID59859332
Molecular FormulaC29H21F6IrNO2
Molecular Weight721.70 g/mol
Exact Mass722.11
IUPAC Name3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESFC(F)(F)C1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C24H12F6N.C5H8O2.Ir/c25-23(26,27)22(24(28,29)30)19-8-4-3-7-17(19)18-10-9-15(11-20(18)22)21-12-14-5-1-2-6-16(14)13-31-21;1-4(6)3-5(2)7;/h1-8,10-13H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyLJOCKYMIVWADJZ-LWFKIUJUSA-O
XLogP8.10
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.70
LogP ≤ 58.10
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'}

Analyze 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 16195929
(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindolin-2-ylidene)acetone;chloride
CID 2480411
Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
(12Z)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
CID 176423467
(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
CID 15395548
(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
CID 23047402
(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
CID 23047413
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
CID 23526356
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
CID 23526357
2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 57528115
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

Frequently Asked Questions

What is the IUPAC name of 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 59859332) is 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is FC(F)(F)C1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is LJOCKYMIVWADJZ-LWFKIUJUSA-O. The full InChI is InChI=1S/C24H12F6N.C5H8O2.Ir/c25-23(26,27)22(24(28,29)30)19-8-4-3-7-17(19)18-10-9-15(11-20(18)22)21-12-14-5-1-2-6-16(14)13-31-21;1-4(6)3-5(2)7;/h1-8,10-13H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 721.70 g/mol, XLogP of 8.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 59859332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).