9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium

C45H35FIrN5- — CID 140826444

About 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium

9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium (PubChem CID 140826444) has the molecular formula C45H35FIrN5- and a molecular weight of 857.03 g/mol. Its IUPAC name is 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium.

Molecular Properties

• Compound Name: 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium
• PubChem CID: 140826444
• Molecular Formula: C45H35FIrN5-
• Molecular Weight: 857.03 g/mol
• Exact Mass: 857.25
• IUPAC Name: 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium
• SMILES: CC1(C)CC(C)(C)c2cc(-c3cc(F)c(-c4nc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cn3)[c-]cc21.[Ir]
• InChI: InChI=1S/C45H35FN5.Ir/c1-44(2)27-45(3,4)36-24-30(20-23-35(36)44)38-25-37(46)34(26-47-38)43-49-41(28-12-6-5-7-13-28)48-42(50-43)29-18-21-31(22-19-29)51-39-16-10-8-14-32(39)33-15-9-11-17-40(33)51;/h5-19,21-26H,27H2,1-4H3;/q-1
• InChIKey: UCZKIJWFWCXZQS-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	10.93
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 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium?

The IUPAC name of 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium (CID 140826444) is 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium.

What is the SMILES notation for 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium?

The canonical SMILES for 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium is CC1(C)CC(C)(C)c2cc(-c3cc(F)c(-c4nc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cn3)[c-]cc21.[Ir].

What is the InChIKey of 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium?

The InChIKey is UCZKIJWFWCXZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35FN5.Ir/c1-44(2)27-45(3,4)36-24-30(20-23-35(36)44)38-25-37(46)34(26-47-38)43-49-41(28-12-6-5-7-13-28)48-42(50-43)29-18-21-31(22-19-29)51-39-16-10-8-14-32(39)33-15-9-11-17-40(33)51;/h5-19,21-26H,27H2,1-4H3;/q-1;.

What are the key properties of 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium?

9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium has a molecular weight of 857.03 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;iridium is sourced from PubChem (CID 140826444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).