3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium

C38H29F2IrN3-2 — CID 162460306

About 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium

3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium (PubChem CID 162460306) has the molecular formula C38H29F2IrN3-2 and a molecular weight of 757.88 g/mol. Its IUPAC name is 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium.

Molecular Properties

• Compound Name: 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium
• PubChem CID: 162460306
• Molecular Formula: C38H29F2IrN3-2
• Molecular Weight: 757.88 g/mol
• Exact Mass: 758.20
• IUPAC Name: 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium
• SMILES: Cc1cccc(C)c1C1=CN=C(c2[c-]cccc2)C1c1c(C)cccc1C.N#Cc1c(F)c[c-]c(-c2ccccn2)c1F.[Ir]
• InChI: InChI=1S/C26H24N.C12H5F2N2.Ir/c1-17-10-8-11-18(2)23(17)22-16-27-26(21-14-6-5-7-15-21)25(22)24-19(3)12-9-13-20(24)4;13-10-5-4-8(12(14)9(10)7-15)11-3-1-2-6-16-11;/h5-14,16,25H,1-4H3;1-3,5-6H;/q2*-1
• InChIKey: XNMMYGSBXVJNMR-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 49.04 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.88
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium?

The IUPAC name of 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium (CID 162460306) is 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium.

What is the SMILES notation for 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium?

The canonical SMILES for 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium is Cc1cccc(C)c1C1=CN=C(c2[c-]cccc2)C1c1c(C)cccc1C.N#Cc1c(F)c[c-]c(-c2ccccn2)c1F.[Ir].

What is the InChIKey of 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium?

The InChIKey is XNMMYGSBXVJNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N.C12H5F2N2.Ir/c1-17-10-8-11-18(2)23(17)22-16-27-26(21-14-6-5-7-15-21)25(22)24-19(3)12-9-13-20(24)4;13-10-5-4-8(12(14)9(10)7-15)11-3-1-2-6-16-11;/h5-14,16,25H,1-4H3;1-3,5-6H;/q2*-1;.

What are the key properties of 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium?

3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium has a molecular weight of 757.88 g/mol, XLogP of 9.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-bis(2,6-dimethylphenyl)-2-phenyl-3H-pyrrole;2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;iridium is sourced from PubChem (CID 162460306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).