iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione

C67H67IrN2O2- — CID 58695301

About iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione

iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione (PubChem CID 58695301) has the molecular formula C67H67IrN2O2- and a molecular weight of 1124.50 g/mol. Its IUPAC name is iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione.

Molecular Properties

• Compound Name: iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione
• PubChem CID: 58695301
• Molecular Formula: C67H67IrN2O2-
• Molecular Weight: 1124.50 g/mol
• Exact Mass: 1124.48
• IUPAC Name: iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione
• SMILES: CC(=O)CC(C)=O.CCCCCCCCc1ccc2c(c1)-c1ccccc1C2c1ccc(-c2ccc(-n3c4ccccc4c4cc(CCCCCCc5c[c-]c(-c6ccccn6)cc5)ccc43)cc2)cc1.[Ir]
• InChI: InChI=1S/C62H59N2.C5H8O2.Ir/c1-2-3-4-5-6-10-19-46-28-40-56-57(43-46)53-21-12-13-23-55(53)62(56)51-34-32-48(33-35-51)49-36-38-52(39-37-49)64-60-25-15-14-22-54(60)58-44-47(29-41-61(58)64)20-11-8-7-9-18-45-26-30-50(31-27-45)59-24-16-17-42-63-59;1-4(6)3-5(2)7;/h12-17,21-30,32-44,62H,2-11,18-20H2,1H3;3H2,1-2H3;/q-1
• InChIKey: ZGVQVOTUWARVHP-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.50
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione?

The IUPAC name of iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione (CID 58695301) is iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione.

What is the SMILES notation for iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione?

The canonical SMILES for iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione is CC(=O)CC(C)=O.CCCCCCCCc1ccc2c(c1)-c1ccccc1C2c1ccc(-c2ccc(-n3c4ccccc4c4cc(CCCCCCc5c[c-]c(-c6ccccn6)cc5)ccc43)cc2)cc1.[Ir].

What is the InChIKey of iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione?

The InChIKey is ZGVQVOTUWARVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59N2.C5H8O2.Ir/c1-2-3-4-5-6-10-19-46-28-40-56-57(43-46)53-21-12-13-23-55(53)62(56)51-34-32-48(33-35-51)49-36-38-52(39-37-49)64-60-25-15-14-22-54(60)58-44-47(29-41-61(58)64)20-11-8-7-9-18-45-26-30-50(31-27-45)59-24-16-17-42-63-59;1-4(6)3-5(2)7;/h12-17,21-30,32-44,62H,2-11,18-20H2,1H3;3H2,1-2H3;/q-1;;.

What are the key properties of iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione?

iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione has a molecular weight of 1124.50 g/mol, XLogP of 17.27, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;9-[4-[4-(3-octyl-9H-fluoren-9-yl)phenyl]phenyl]-3-[6-(4-pyridin-2-ylbenzene-5-id-1-yl)hexyl]carbazole;pentane-2,4-dione is sourced from PubChem (CID 58695301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).