2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium

C48H41IrN4- — CID 147979171

About 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium

2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium (PubChem CID 147979171) has the molecular formula C48H41IrN4- and a molecular weight of 866.10 g/mol. Its IUPAC name is 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium
• PubChem CID: 147979171
• Molecular Formula: C48H41IrN4-
• Molecular Weight: 866.10 g/mol
• Exact Mass: 866.30
• IUPAC Name: 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium
• SMILES: CC1(C)c2c[c-]c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6Cc6ccccc6-7)n5)cc4)cn3)cc2C(C)(C)C1(C)C.[Ir]
• InChI: InChI=1S/C48H41N4.Ir/c1-46(2)40-25-23-34(28-41(40)47(3,4)48(46,5)6)42-26-24-35(29-49-42)30-19-21-32(22-20-30)44-50-43(31-13-8-7-9-14-31)51-45(52-44)38-18-12-17-37-36-16-11-10-15-33(36)27-39(37)38;/h7-22,24-26,28-29H,27H2,1-6H3;/q-1
• InChIKey: BOUYXOPZSKTXKM-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.10
LogP ≤ 5	11.57
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-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium?

The IUPAC name of 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium (CID 147979171) is 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium.

What is the SMILES notation for 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium?

The canonical SMILES for 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium is CC1(C)c2c[c-]c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6Cc6ccccc6-7)n5)cc4)cn3)cc2C(C)(C)C1(C)C.[Ir].

What is the InChIKey of 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium?

The InChIKey is BOUYXOPZSKTXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N4.Ir/c1-46(2)40-25-23-34(28-41(40)47(3,4)48(46,5)6)42-26-24-35(29-49-42)30-19-21-32(22-20-30)44-50-43(31-13-8-7-9-14-31)51-45(52-44)38-18-12-17-37-36-16-11-10-15-33(36)27-39(37)38;/h7-22,24-26,28-29H,27H2,1-6H3;/q-1;.

What are the key properties of 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium?

2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium has a molecular weight of 866.10 g/mol, XLogP of 11.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium is sourced from PubChem (CID 147979171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).