2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium

C40H41IrN4- — CID 140838680

About 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium

2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium (PubChem CID 140838680) has the molecular formula C40H41IrN4- and a molecular weight of 770.01 g/mol. Its IUPAC name is 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
• PubChem CID: 140838680
• Molecular Formula: C40H41IrN4-
• Molecular Weight: 770.01 g/mol
• Exact Mass: 770.30
• IUPAC Name: 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
• SMILES: Cc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(C5CCCCC5)nc(C5CCCCC5)n4)cn3)cc2)c1.[Ir]
• InChI: InChI=1S/C40H41N4.Ir/c1-27-23-28(2)25-34(24-27)36-16-10-9-15-35(36)29-17-19-30(20-18-29)37-22-21-33(26-41-37)40-43-38(31-11-5-3-6-12-31)42-39(44-40)32-13-7-4-8-14-32;/h9-10,15-19,21-26,31-32H,3-8,11-14H2,1-2H3;/q-1
• InChIKey: ZEMHKXAYNHBAIB-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.01
LogP ≤ 5	10.44
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-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium?

The IUPAC name of 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium (CID 140838680) is 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium.

What is the SMILES notation for 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium?

The canonical SMILES for 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium is Cc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(C5CCCCC5)nc(C5CCCCC5)n4)cn3)cc2)c1.[Ir].

What is the InChIKey of 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium?

The InChIKey is ZEMHKXAYNHBAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N4.Ir/c1-27-23-28(2)25-34(24-27)36-16-10-9-15-35(36)29-17-19-30(20-18-29)37-22-21-33(26-41-37)40-43-38(31-11-5-3-6-12-31)42-39(44-40)32-13-7-4-8-14-32;/h9-10,15-19,21-26,31-32H,3-8,11-14H2,1-2H3;/q-1;.

What are the key properties of 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium?

2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium has a molecular weight of 770.01 g/mol, XLogP of 10.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium is sourced from PubChem (CID 140838680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).