(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline

C37H27F3IrNO2- — CID 59288700

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1ccc(-c2cc[c-]c(-c3cc(-c4ccccc4)c4cc5ccccc5cc4n3)c2)cc1.[Ir]
InChIInChI=1S/C32H19F3N.C5H8O2.Ir/c33-32(34,35)27-15-13-21(14-16-27)23-11-6-12-26(17-23)30-20-28(22-7-2-1-3-8-22)29-18-24-9-4-5-10-25(24)19-31(29)36-30;1-4(6)3-5(2)7;/h1-11,13-20H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCLLOMMXHDQTHAC-LWFKIUJUSA-N
MW766.84 g/mol
LogP10.24
Rot. Bonds4

About (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline (PubChem CID 59288700) has the molecular formula C37H27F3IrNO2- and a molecular weight of 766.84 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
PubChem CID59288700
Molecular FormulaC37H27F3IrNO2-
Molecular Weight766.84 g/mol
Exact Mass767.16
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1ccc(-c2cc[c-]c(-c3cc(-c4ccccc4)c4cc5ccccc5cc4n3)c2)cc1.[Ir]
InChIInChI=1S/C32H19F3N.C5H8O2.Ir/c33-32(34,35)27-15-13-21(14-16-27)23-11-6-12-26(17-23)30-20-28(22-7-2-1-3-8-22)29-18-24-9-4-5-10-25(24)19-31(29)36-30;1-4(6)3-5(2)7;/h1-11,13-20H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCLLOMMXHDQTHAC-LWFKIUJUSA-N
XLogP10.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.84
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,9-Bis(trifluoromethyl)-12-[4-(trifluoromethyl)phenyl]benzo[b]acridine;hydrochloride
CID 137637207
12-Phenyl-9-(trifluoromethyl)benzo[b]acridine;hydrochloride
CID 137631712
12-Phenyl-4-(trifluoromethyl)benzo[b]acridine;hydrochloride
CID 137638954
9-(Trifluoromethyl)-12-[4-(trifluoromethyl)phenyl]benzo[b]acridine;hydrochloride
CID 137659240
4-Methyl-2-(2-naphthyl)benzo(H)quinoline
CID 4639371
Bis(2-(3,5-dimethylphenyl)quinoline-C2,N')(acetylacetonato)iridium(III)
CID 145705857
12-Phenyl-2-(trifluoromethyl)benzo[b]acridine;hydrochloride
CID 137632675
DIBENZ(a,h)ACRIDINE, 14-BUTYL-
CID 25291
1,2,3,4-Tetrahydrodibenzo[a,c]acridine
CID 241423
5-(4-Fluorophenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine
CID 1736107
11,12-Diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene
CID 71725638
2-Difluoromethyl-4-phenylbenzo[h]quinoline
CID 129739720

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline?
The IUPAC name of (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) is (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline is CC(=O)/C=C(/C)O.FC(F)(F)c1ccc(-c2cc[c-]c(-c3cc(-c4ccccc4)c4cc5ccccc5cc4n3)c2)cc1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline?
The InChIKey is CLLOMMXHDQTHAC-LWFKIUJUSA-N. The full InChI is InChI=1S/C32H19F3N.C5H8O2.Ir/c33-32(34,35)27-15-13-21(14-16-27)23-11-6-12-26(17-23)30-20-28(22-7-2-1-3-8-22)29-18-24-9-4-5-10-25(24)19-31(29)36-30;1-4(6)3-5(2)7;/h1-11,13-20H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline has a molecular weight of 766.84 g/mol, XLogP of 10.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline is sourced from PubChem (CID 59288700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).