2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium

C41H44FIrN4- — CID 140826743

About 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium

2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium (PubChem CID 140826743) has the molecular formula C41H44FIrN4- and a molecular weight of 804.05 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium
• PubChem CID: 140826743
• Molecular Formula: C41H44FIrN4-
• Molecular Weight: 804.05 g/mol
• Exact Mass: 804.32
• IUPAC Name: 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4[c-]cc5c(c4)C(C)(C)CC5(C)C)cc3F)n2)cc1.[Ir]
• InChI: InChI=1S/C41H44FN4.Ir/c1-38(2,3)28-16-11-25(12-17-28)35-44-36(26-13-18-29(19-14-26)39(4,5)6)46-37(45-35)30-23-43-34(22-33(30)42)27-15-20-31-32(21-27)41(9,10)24-40(31,7)8;/h11-14,16-23H,24H2,1-10H3;/q-1
• InChIKey: HBZIDDBAKSFFSM-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.05
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium?

The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium (CID 140826743) is 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium.

What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium?

The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4[c-]cc5c(c4)C(C)(C)CC5(C)C)cc3F)n2)cc1.[Ir].

What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium?

The InChIKey is HBZIDDBAKSFFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN4.Ir/c1-38(2,3)28-16-11-25(12-17-28)35-44-36(26-13-18-29(19-14-26)39(4,5)6)46-37(45-35)30-23-43-34(22-33(30)42)27-15-20-31-32(21-27)41(9,10)24-40(31,7)8;/h11-14,16-23H,24H2,1-10H3;/q-1;.

What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium?

2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium has a molecular weight of 804.05 g/mol, XLogP of 10.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2,6-dihydroinden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium is sourced from PubChem (CID 140826743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).