7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)

C118H136F6Ir3N5O6S3-3 — CID 163434894

IUPAC7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)cccc23)[c-]c2cc3ccsc3cc12.CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)cccc23)[c-]c2cc3sccc3cc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1sc2c(-c3[c-]c4cc5ccccc5cc4c(C(C)(C)C)c3)nccc2c1C.[Ir].[Ir].[Ir]
InChIInChI=1S/C27H24NS.2C25H18F3N2S.C15H28O2.2C13H24O2.3Ir/c1-16-17(2)29-26-22(16)10-11-28-25(26)21-13-20-12-18-8-6-7-9-19(18)14-23(20)24(15-21)27(3,4)5;1-24(2,3)20-11-16(9-15-12-21-14(7-8-31-21)10-18(15)20)22-17-5-4-6-19(25(26,27)28)23(17)30-13-29-22;1-24(2,3)20-11-16(10-15-9-14-7-8-31-21(14)12-18(15)20)22-17-5-4-6-19(25(26,27)28)23(17)30-13-29-22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h6-12,14-15H,1-5H3;4-8,10-13H,1-3H3;4-9,11-13H,1-3H3;11,16H,7-10H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;
InChIKeyYPIZQFFRXXTDTM-UHFFFAOYSA-N
MW2507.25 g/mol
LogP35.93
Rot. Bonds24

About 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)

7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) (PubChem CID 163434894) has the molecular formula C118H136F6Ir3N5O6S3-3 and a molecular weight of 2507.25 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium).

Molecular Properties

Compound Name7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
PubChem CID163434894
Molecular FormulaC118H136F6Ir3N5O6S3-3
Molecular Weight2507.25 g/mol
Exact Mass2507.85
IUPAC Name7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)cccc23)[c-]c2cc3ccsc3cc12.CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)cccc23)[c-]c2cc3sccc3cc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1sc2c(-c3[c-]c4cc5ccccc5cc4c(C(C)(C)C)c3)nccc2c1C.[Ir].[Ir].[Ir]
InChIInChI=1S/C27H24NS.2C25H18F3N2S.C15H28O2.2C13H24O2.3Ir/c1-16-17(2)29-26-22(16)10-11-28-25(26)21-13-20-12-18-8-6-7-9-19(18)14-23(20)24(15-21)27(3,4)5;1-24(2,3)20-11-16(9-15-12-21-14(7-8-31-21)10-18(15)20)22-17-5-4-6-19(25(26,27)28)23(17)30-13-29-22;1-24(2,3)20-11-16(10-15-9-14-7-8-31-21(14)12-18(15)20)22-17-5-4-6-19(25(26,27)28)23(17)30-13-29-22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h6-12,14-15H,1-5H3;4-8,10-13H,1-3H3;4-9,11-13H,1-3H3;11,16H,7-10H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;
InChIKeyYPIZQFFRXXTDTM-UHFFFAOYSA-N
XLogP35.93
TPSA176.35 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms141
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002507.25
LogP ≤ 535.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

Analyze 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?
The IUPAC name of 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) (CID 163434894) is 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium).
What is the SMILES notation for 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?
The canonical SMILES for 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) is CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)cccc23)[c-]c2cc3ccsc3cc12.CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)cccc23)[c-]c2cc3sccc3cc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1sc2c(-c3[c-]c4cc5ccccc5cc4c(C(C)(C)C)c3)nccc2c1C.[Ir].[Ir].[Ir].
What is the InChIKey of 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?
The InChIKey is YPIZQFFRXXTDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NS.2C25H18F3N2S.C15H28O2.2C13H24O2.3Ir/c1-16-17(2)29-26-22(16)10-11-28-25(26)21-13-20-12-18-8-6-7-9-19(18)14-23(20)24(15-21)27(3,4)5;1-24(2,3)20-11-16(9-15-12-21-14(7-8-31-21)10-18(15)20)22-17-5-4-6-19(25(26,27)28)23(17)30-13-29-22;1-24(2,3)20-11-16(10-15-9-14-7-8-31-21(14)12-18(15)20)22-17-5-4-6-19(25(26,27)28)23(17)30-13-29-22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h6-12,14-15H,1-5H3;4-8,10-13H,1-3H3;4-9,11-13H,1-3H3;11,16H,7-10H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;.
What are the key properties of 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?
7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) has a molecular weight of 2507.25 g/mol, XLogP of 35.93, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;4-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-8-(trifluoromethyl)quinazoline;4-(8-tert-butyl-5H-benzo[f][1]benzothiol-5-id-6-yl)-8-(trifluoromethyl)quinazoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) is sourced from PubChem (CID 163434894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).