bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine

C51H30F3IrN6OS3 — CID 166026244

IUPACbis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine
SMILESFC(F)(F)c1cccc(Oc2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c1.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[Ir+3]
InChIInChI=1S/C23H12F3N2OS.2C14H9N2S.Ir/c24-23(25,26)16-7-3-8-17(13-16)29-22-19-12-15-6-2-1-5-14(15)11-18(19)21(27-28-22)20-9-4-10-30-20;2*1-9(17)14-13-7-11-5-3-2-4-10(11)6-12(13)8-15-16-14;/h1-8,10-13H;2*1-8,17H;/q3*-1;+3
InChIKeyYDLJNSVIGQWDTH-UHFFFAOYSA-N
MW1088.25 g/mol
LogP14.09
Rot. Bonds5

About bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine

bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine (PubChem CID 166026244) has the molecular formula C51H30F3IrN6OS3 and a molecular weight of 1088.25 g/mol. Its IUPAC name is bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine.

Molecular Properties

Compound Namebis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine
PubChem CID166026244
Molecular FormulaC51H30F3IrN6OS3
Molecular Weight1088.25 g/mol
Exact Mass1088.12
IUPAC Namebis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine
SMILESFC(F)(F)c1cccc(Oc2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c1.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[Ir+3]
InChIInChI=1S/C23H12F3N2OS.2C14H9N2S.Ir/c24-23(25,26)16-7-3-8-17(13-16)29-22-19-12-15-6-2-1-5-14(15)11-18(19)21(27-28-22)20-9-4-10-30-20;2*1-9(17)14-13-7-11-5-3-2-4-10(11)6-12(13)8-15-16-14;/h1-8,10-13H;2*1-8,17H;/q3*-1;+3
InChIKeyYDLJNSVIGQWDTH-UHFFFAOYSA-N
XLogP14.09
TPSA86.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.25
LogP ≤ 514.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine
CID 166026238
4-[2,3-bis(trifluoromethyl)phenoxy]-1-phenylbenzo[g]phthalazine;4-(2-ethylphenoxy)-1-phenylbenzo[g]phthalazine;tetrakis(iridium);1-phenyl-4-[2-(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-phenyl-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 158718183
6-chloro-2-fluoro-3-[3-(trifluoromethyl)phenoxy]pyridine
CID 157036896
1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine
CID 6404481
3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
CID 80510221
3-phenyl-6-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazine
CID 6415102
3,5-difluoro-4-methyl-2-phenoxy-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 57090864
4-[3-(trifluoromethyl)phenoxy]thieno[3,2-d]pyrimidine
CID 138038554
N'-hydroxy-3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboximidamide
CID 135983232
2-naphthalen-2-yloxy-5-(trifluoromethyl)pyrimidine
CID 154226317
2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid
CID 139654304
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644

Frequently Asked Questions

What is the IUPAC name of bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine?
The IUPAC name of bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine (CID 166026244) is bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine.
What is the SMILES notation for bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine?
The canonical SMILES for bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine is FC(F)(F)c1cccc(Oc2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c1.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[Ir+3].
What is the InChIKey of bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine?
The InChIKey is YDLJNSVIGQWDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F3N2OS.2C14H9N2S.Ir/c24-23(25,26)16-7-3-8-17(13-16)29-22-19-12-15-6-2-1-5-14(15)11-18(19)21(27-28-22)20-9-4-10-30-20;2*1-9(17)14-13-7-11-5-3-2-4-10(11)6-12(13)8-15-16-14;/h1-8,10-13H;2*1-8,17H;/q3*-1;+3.
What are the key properties of bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine?
bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine has a molecular weight of 1088.25 g/mol, XLogP of 14.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);1-(3H-thiophen-3-id-2-yl)-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine is sourced from PubChem (CID 166026244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).