7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium

C52H46F6IrNO2S- — CID 171578741

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium (PubChem CID 171578741) has the molecular formula C52H46F6IrNO2S- and a molecular weight of 1055.22 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium.

Molecular Properties

• Compound Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium
• PubChem CID: 171578741
• Molecular Formula: C52H46F6IrNO2S-
• Molecular Weight: 1055.22 g/mol
• Exact Mass: 1055.28
• IUPAC Name: 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium
• SMILES: C/C=C(CC)/C(O)=C/C(=O)C(CC(F)(F)F)CC(F)(F)F.Cc1cc(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc3c2C)cc2c1-c1cccc3cccc-2c13.[Ir]
• InChI: InChI=1S/C39H30NS.C13H16F6O2.Ir/c1-22-18-27(20-32-30-14-8-11-24-12-9-15-31(34(22)32)35(24)30)37-23(2)28-16-17-40-36(38(28)41-37)26-19-25-10-6-7-13-29(25)33(21-26)39(3,4)5;1-3-8(4-2)10(20)5-11(21)9(6-12(14,15)16)7-13(17,18)19;/h6-18,20-21H,1-5H3;3,5,9,20H,4,6-7H2,1-2H3;/q-1;;/b;8-3+,10-5-
• InChIKey: HQPDHUWXVYFJPV-KEXOJSKHSA-N
• XLogP: 16.17
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.22
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium?

The IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium (CID 171578741) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium.

What is the SMILES notation for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium?

The canonical SMILES for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium is C/C=C(CC)/C(O)=C/C(=O)C(CC(F)(F)F)CC(F)(F)F.Cc1cc(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc3c2C)cc2c1-c1cccc3cccc-2c13.[Ir].

What is the InChIKey of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium?

The InChIKey is HQPDHUWXVYFJPV-KEXOJSKHSA-N. The full InChI is InChI=1S/C39H30NS.C13H16F6O2.Ir/c1-22-18-27(20-32-30-14-8-11-24-12-9-15-31(34(22)32)35(24)30)37-23(2)28-16-17-40-36(38(28)41-37)26-19-25-10-6-7-13-29(25)33(21-26)39(3,4)5;1-3-8(4-2)10(20)5-11(21)9(6-12(14,15)16)7-13(17,18)19;/h6-18,20-21H,1-5H3;3,5,9,20H,4,6-7H2,1-2H3;/q-1;;/b;8-3+,10-5-;.

What are the key properties of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium?

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium has a molecular weight of 1055.22 g/mol, XLogP of 16.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine;(5Z,7E)-7-ethyl-1,1,1-trifluoro-6-hydroxy-3-(2,2,2-trifluoroethyl)nona-5,7-dien-4-one;iridium is sourced from PubChem (CID 171578741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).