9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol

C85H83F4IrN5O-2 — CID 158580208

About 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol

9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol (PubChem CID 158580208) has the molecular formula C85H83F4IrN5O-2 and a molecular weight of 1458.84 g/mol. Its IUPAC name is 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol.

Molecular Properties

• Compound Name: 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol
• PubChem CID: 158580208
• Molecular Formula: C85H83F4IrN5O-2
• Molecular Weight: 1458.84 g/mol
• Exact Mass: 1458.62
• IUPAC Name: 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol
• SMILES: C=C(O)c1ccccn1.CC(C)(C)Cc1ccc2c(c1)c1cc(CC(C)(C)C)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(CC(C)(C)C)cc4c4cc(CC(C)(C)C)ccc43)cc2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C56H64N2.2C11H6F2N.C7H7NO.Ir/c1-53(2,3)33-37-13-25-49-45(29-37)46-30-38(34-54(4,5)6)14-26-50(46)57(49)43-21-17-41(18-22-43)42-19-23-44(24-20-42)58-51-27-15-39(35-55(7,8)9)31-47(51)48-32-40(16-28-52(48)58)36-56(10,11)12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6(9)7-4-2-3-5-8-7;/h13-32H,33-36H2,1-12H3;2*1-4,6-7H;2-5,9H,1H2;/q;2*-1
• InChIKey: GQHOTEYHLXUQNN-UHFFFAOYSA-N
• XLogP: 23.16
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1458.84
LogP ≤ 5	23.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol?

The IUPAC name of 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol (CID 158580208) is 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol.

What is the SMILES notation for 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol?

The canonical SMILES for 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol is C=C(O)c1ccccn1.CC(C)(C)Cc1ccc2c(c1)c1cc(CC(C)(C)C)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(CC(C)(C)C)cc4c4cc(CC(C)(C)C)ccc43)cc2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].

What is the InChIKey of 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol?

The InChIKey is GQHOTEYHLXUQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N2.2C11H6F2N.C7H7NO.Ir/c1-53(2,3)33-37-13-25-49-45(29-37)46-30-38(34-54(4,5)6)14-26-50(46)57(49)43-21-17-41(18-22-43)42-19-23-44(24-20-42)58-51-27-15-39(35-55(7,8)9)31-47(51)48-32-40(16-28-52(48)58)36-56(10,11)12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6(9)7-4-2-3-5-8-7;/h13-32H,33-36H2,1-12H3;2*1-4,6-7H;2-5,9H,1H2;/q;2*-1;;.

What are the key properties of 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol?

9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol has a molecular weight of 1458.84 g/mol, XLogP of 23.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;1-pyridin-2-ylethenol is sourced from PubChem (CID 158580208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).