tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium)

C117H134F4Ir3N3O6S3-3 — CID 159928353

IUPACtris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium)
SMILESCC(C)C(O)=CC(=O)C(C)(F)F.CC(C)CC(O)=CC(=O)C(C)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir]
InChIInChI=1S/3C29H28NS.C13H24O2.C9H14F2O2.C8H12F2O2.3Ir/c3*1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)4-7(12)5-8(13)9(3,10)11;1-5(2)6(11)4-7(12)8(3,9)10;;;/h3*6-14,17-18H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;5-6,12H,4H2,1-3H3;4-5,11H,1-3H3;;;/q3*-1;;;;;;
InChIKeyDTXNCLQKPSDCKH-UHFFFAOYSA-N
MW2427.22 g/mol
LogP34.57
Rot. Bonds23

About tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium)

tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium) (PubChem CID 159928353) has the molecular formula C117H134F4Ir3N3O6S3-3 and a molecular weight of 2427.22 g/mol. Its IUPAC name is tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium).

Molecular Properties

Compound Nametris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium)
PubChem CID159928353
Molecular FormulaC117H134F4Ir3N3O6S3-3
Molecular Weight2427.22 g/mol
Exact Mass2427.83
IUPAC Nametris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium)
SMILESCC(C)C(O)=CC(=O)C(C)(F)F.CC(C)CC(O)=CC(=O)C(C)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir]
InChIInChI=1S/3C29H28NS.C13H24O2.C9H14F2O2.C8H12F2O2.3Ir/c3*1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)4-7(12)5-8(13)9(3,10)11;1-5(2)6(11)4-7(12)8(3,9)10;;;/h3*6-14,17-18H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;5-6,12H,4H2,1-3H3;4-5,11H,1-3H3;;;/q3*-1;;;;;;
InChIKeyDTXNCLQKPSDCKH-UHFFFAOYSA-N
XLogP34.57
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002427.22
LogP ≤ 534.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium)?
The IUPAC name of tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium) (CID 159928353) is tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium).
What is the SMILES notation for tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium)?
The canonical SMILES for tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium) is CC(C)C(O)=CC(=O)C(C)(F)F.CC(C)CC(O)=CC(=O)C(C)(F)F.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].
What is the InChIKey of tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium)?
The InChIKey is DTXNCLQKPSDCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H28NS.C13H24O2.C9H14F2O2.C8H12F2O2.3Ir/c3*1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-6(2)4-7(12)5-8(13)9(3,10)11;1-5(2)6(11)4-7(12)8(3,9)10;;;/h3*6-14,17-18H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;5-6,12H,4H2,1-3H3;4-5,11H,1-3H3;;;/q3*-1;;;;;;.
What are the key properties of tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium)?
tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium) has a molecular weight of 2427.22 g/mol, XLogP of 34.57, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxynon-5-en-4-one;2,2-difluoro-5-hydroxy-6-methylhept-4-en-3-one;2,2-difluoro-5-hydroxy-7-methyloct-4-en-3-one;tris(iridium) is sourced from PubChem (CID 159928353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).