7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C26H28F3IrN4O2SSe- — CID 164807531

IUPAC7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.FC(F)(F)c1nnc(-c2[c-]c3ccccc3[se]2)c2nsnc12.[Ir]
InChIInChI=1S/C13H4F3N4SSe.C13H24O2.Ir/c14-13(15,16)12-11-10(19-21-20-11)9(17-18-12)8-5-6-3-1-2-4-7(6)22-8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMWBBVFYKKCHLBP-DZTQYQPZSA-N
MW788.77 g/mol
LogP7.04
Rot. Bonds8

About 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164807531) has the molecular formula C26H28F3IrN4O2SSe- and a molecular weight of 788.77 g/mol. Its IUPAC name is 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID164807531
Molecular FormulaC26H28F3IrN4O2SSe-
Molecular Weight788.77 g/mol
Exact Mass790.07
IUPAC Name7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.FC(F)(F)c1nnc(-c2[c-]c3ccccc3[se]2)c2nsnc12.[Ir]
InChIInChI=1S/C13H4F3N4SSe.C13H24O2.Ir/c14-13(15,16)12-11-10(19-21-20-11)9(17-18-12)8-5-6-3-1-2-4-7(6)22-8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMWBBVFYKKCHLBP-DZTQYQPZSA-N
XLogP7.04
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.77
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;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

4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166011200
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760223
1-(3H-1-benzothiophen-3-id-2-yl)-5,10-difluoro-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760270
4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-1,10-bis(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760264
1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164702998
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629475
CID 168721175
CID 168721175
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760269
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)-[1]benzothiolo[3,2-h]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177073434
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760282
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570532

Frequently Asked Questions

What is the IUPAC name of 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164807531) is 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.FC(F)(F)c1nnc(-c2[c-]c3ccccc3[se]2)c2nsnc12.[Ir].
What is the InChIKey of 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is MWBBVFYKKCHLBP-DZTQYQPZSA-N. The full InChI is InChI=1S/C13H4F3N4SSe.C13H24O2.Ir/c14-13(15,16)12-11-10(19-21-20-11)9(17-18-12)8-5-6-3-1-2-4-7(6)22-8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 788.77 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3H-1-benzoselenophen-3-id-2-yl)-4-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-d]pyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164807531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).