3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C56H53F5IrN6-2 — CID 59227898

About 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 59227898) has the molecular formula C56H53F5IrN6-2 and a molecular weight of 1097.29 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 59227898
• Molecular Formula: C56H53F5IrN6-2
• Molecular Weight: 1097.29 g/mol
• Exact Mass: 1097.39
• IUPAC Name: 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CCC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C47H48F2N3.C9H5F3N3.Ir/c1-9-31(32-20-21-50-43(25-32)39-19-18-34(48)26-42(39)49)22-30(2)33-23-35(51-28-40(46(3,4)5)37-14-10-12-16-44(37)51)27-36(24-33)52-29-41(47(6,7)8)38-15-11-13-17-45(38)52;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h10-18,20-21,23-31H,9,22H2,1-8H3;1-5H;/q2*-1
• InChIKey: FYTSSBWBNIKUOC-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 62.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.29
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 59227898) is 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

What is the InChIKey of 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is FYTSSBWBNIKUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2N3.C9H5F3N3.Ir/c1-9-31(32-20-21-50-43(25-32)39-19-18-34(48)26-42(39)49)22-30(2)33-23-35(51-28-40(46(3,4)5)37-14-10-12-16-44(37)51)27-36(24-33)52-29-41(47(6,7)8)38-15-11-13-17-45(38)52;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h10-18,20-21,23-31H,9,22H2,1-8H3;1-5H;/q2*-1;.

What are the key properties of 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 1097.29 g/mol, XLogP of 15.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 59227898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).