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

C34H32F5IrN2O2S- — CID 155760270

IUPAC1-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Fc1c2ccccc2c(F)c2c(C(F)(F)F)nnc(-c3[c-]c4ccccc4s3)c12.[Ir]
InChIInChI=1S/C21H8F5N2S.C13H24O2.Ir/c22-17-11-6-2-3-7-12(11)18(23)16-15(17)19(27-28-20(16)21(24,25)26)14-9-10-5-1-4-8-13(10)29-14;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZQASKKCQRBOJFM-DZTQYQPZSA-N
MW819.92 g/mol
LogP10.63
Rot. Bonds8

About 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

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 (PubChem CID 155760270) has the molecular formula C34H32F5IrN2O2S- and a molecular weight of 819.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID155760270
Molecular FormulaC34H32F5IrN2O2S-
Molecular Weight819.92 g/mol
Exact Mass820.17
IUPAC Name1-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Fc1c2ccccc2c(F)c2c(C(F)(F)F)nnc(-c3[c-]c4ccccc4s3)c12.[Ir]
InChIInChI=1S/C21H8F5N2S.C13H24O2.Ir/c22-17-11-6-2-3-7-12(11)18(23)16-15(17)19(27-28-20(16)21(24,25)26)14-9-10-5-1-4-8-13(10)29-14;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZQASKKCQRBOJFM-DZTQYQPZSA-N
XLogP10.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.92
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629486
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
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
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 167354957
4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 158313944
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
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
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354968
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 177073356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Fc1c2ccccc2c(F)c2c(C(F)(F)F)nnc(-c3[c-]c4ccccc4s3)c12.[Ir].
What is the InChIKey of 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?
The InChIKey is ZQASKKCQRBOJFM-DZTQYQPZSA-N. The full InChI is InChI=1S/C21H8F5N2S.C13H24O2.Ir/c22-17-11-6-2-3-7-12(11)18(23)16-15(17)19(27-28-20(16)21(24,25)26)14-9-10-5-1-4-8-13(10)29-14;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 819.92 g/mol, XLogP of 10.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155760270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).