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

C53H28F9IrN6S3 — CID 166026238

IUPACbis(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
SMILESFC(F)(F)c1ccc(-c2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c(C(F)(F)F)c1C(F)(F)F.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[Ir+3]
InChIInChI=1S/C25H10F9N2S.2C14H9N2S.Ir/c26-23(27,28)17-8-7-14(19(24(29,30)31)20(17)25(32,33)34)21-15-10-12-4-1-2-5-13(12)11-16(15)22(36-35-21)18-6-3-9-37-18;2*1-9(17)14-13-7-11-5-3-2-4-10(11)6-12(13)8-15-16-14;/h1-5,7-11H;2*1-8,17H;/q3*-1;+3
InChIKeyJIVFOTZQTSATDH-UHFFFAOYSA-N
MW1208.25 g/mol
LogP16.01
Rot. Bonds4

About 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

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 (PubChem CID 166026238) has the molecular formula C53H28F9IrN6S3 and a molecular weight of 1208.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID166026238
Molecular FormulaC53H28F9IrN6S3
Molecular Weight1208.25 g/mol
Exact Mass1208.10
IUPAC Namebis(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
SMILESFC(F)(F)c1ccc(-c2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c(C(F)(F)F)c1C(F)(F)F.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[H]/[C-]=C(/S)c1nncc2cc3ccccc3cc12.[Ir+3]
InChIInChI=1S/C25H10F9N2S.2C14H9N2S.Ir/c26-23(27,28)17-8-7-14(19(24(29,30)31)20(17)25(32,33)34)21-15-10-12-4-1-2-5-13(12)11-16(15)22(36-35-21)18-6-3-9-37-18;2*1-9(17)14-13-7-11-5-3-2-4-10(11)6-12(13)8-15-16-14;/h1-5,7-11H;2*1-8,17H;/q3*-1;+3
InChIKeyJIVFOTZQTSATDH-UHFFFAOYSA-N
XLogP16.01
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.25
LogP ≤ 516.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 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 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

4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine
CID 159507064
4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium
CID 153289341
1-(2,4-difluorophenyl)phthalazine
CID 175330738
2,3-bis(trifluoromethyl)tetracene
CID 22151700
1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 157318003
7,8-bis(trifluoromethyl)isoquinoline;hydrochloride
CID 159665833
4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine
CID 158775734
[4-phthalazin-1-yl-2-(trifluoromethyl)phenyl]methanamine
CID 157040015
1,4-bis(4-fluorophenyl)benzo[g]phthalazine
CID 71420428
iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 166026269
1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)
CID 159505052
N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 141494686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1ccc(-c2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c(C(F)(F)F)c1C(F)(F)F.[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+);4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine?
The InChIKey is JIVFOTZQTSATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H10F9N2S.2C14H9N2S.Ir/c26-23(27,28)17-8-7-14(19(24(29,30)31)20(17)25(32,33)34)21-15-10-12-4-1-2-5-13(12)11-16(15)22(36-35-21)18-6-3-9-37-18;2*1-9(17)14-13-7-11-5-3-2-4-10(11)6-12(13)8-15-16-14;/h1-5,7-11H;2*1-8,17H;/q3*-1;+3.
What are the key properties of 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?
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 has a molecular weight of 1208.25 g/mol, XLogP of 16.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166026238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).