[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

C42H53F2IrN2O2SSi- — CID 176623428

IUPAC[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.C[Si](C)(C)c1cc(-c2ncnc3c2sc2cc(CC(F)F)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C25H21F2N2SSi.C17H32O2.Ir/c1-31(2,3)21-13-17(12-16-6-4-5-7-18(16)21)23-25-24(29-14-28-23)19-9-8-15(11-22(26)27)10-20(19)30-25;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h4-10,13-14,22H,11H2,1-3H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;
InChIKeyYMROVYQVQYZTTO-XQKBYGRFSA-N
MW908.26 g/mol
LogP11.67
Rot. Bonds11

About [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (PubChem CID 176623428) has the molecular formula C42H53F2IrN2O2SSi- and a molecular weight of 908.26 g/mol. Its IUPAC name is [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

Molecular Properties

Compound Name[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
PubChem CID176623428
Molecular FormulaC42H53F2IrN2O2SSi-
Molecular Weight908.26 g/mol
Exact Mass908.32
IUPAC Name[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.C[Si](C)(C)c1cc(-c2ncnc3c2sc2cc(CC(F)F)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C25H21F2N2SSi.C17H32O2.Ir/c1-31(2,3)21-13-17(12-16-6-4-5-7-18(16)21)23-25-24(29-14-28-23)19-9-8-15(11-22(26)27)10-20(19)30-25;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h4-10,13-14,22H,11H2,1-3H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;
InChIKeyYMROVYQVQYZTTO-XQKBYGRFSA-N
XLogP11.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.26
LogP ≤ 511.67
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-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

[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylgermane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 176623435
[3-[7-(1,1-dideuterio-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 176855188
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
7-(2,2-dimethylpropyl)-4-[4-(2,6-dimethylpyrimidin-4-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 177293637
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-tri(propan-2-yl)silane;iridium
CID 176855320
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane
CID 176855309
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 164703240
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[4-(2,2-dimethylpropyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932109
4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153428557
4-(4-deuterio-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865228
[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-propan-2-yl-5H-naphthalen-5-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855416
dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855413

Frequently Asked Questions

What is the IUPAC name of [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The IUPAC name of [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (CID 176623428) is [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.
What is the SMILES notation for [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The canonical SMILES for [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.C[Si](C)(C)c1cc(-c2ncnc3c2sc2cc(CC(F)F)ccc23)[c-]c2ccccc12.[Ir].
What is the InChIKey of [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The InChIKey is YMROVYQVQYZTTO-XQKBYGRFSA-N. The full InChI is InChI=1S/C25H21F2N2SSi.C17H32O2.Ir/c1-31(2,3)21-13-17(12-16-6-4-5-7-18(16)21)23-25-24(29-14-28-23)19-9-8-15(11-22(26)27)10-20(19)30-25;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h4-10,13-14,22H,11H2,1-3H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;.
What are the key properties of [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium has a molecular weight of 908.26 g/mol, XLogP of 11.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is sourced from PubChem (CID 176623428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).