3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)

C77H55F2IrN6O — CID 165148324

About 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)

3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+) (PubChem CID 165148324) has the molecular formula C77H55F2IrN6O and a molecular weight of 1313.56 g/mol. Its IUPAC name is 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+).

Molecular Properties

• Compound Name: 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)
• PubChem CID: 165148324
• Molecular Formula: C77H55F2IrN6O
• Molecular Weight: 1313.56 g/mol
• Exact Mass: 1313.42
• IUPAC Name: 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4-c4cc(CC5(c6ccc(-c7[c-]c(C#N)ccc7F)nc6)CCCC5)cc(CC5(c6ccc(-c7[c-]c(C#N)ccc7F)nc6)CCCC5)c4)cn3)[c-]ccc12.[Ir+3]
• InChI: InChI=1S/C77H55F2N6O.Ir/c1-49-18-27-63-62-16-11-17-64(74(62)86-75(63)85-49)73-41-65(56-23-21-55(22-24-56)54-12-3-2-4-13-54)68(48-84-73)61-15-6-5-14-60(61)57-37-52(42-76(32-7-8-33-76)58-25-30-71(82-46-58)66-39-50(44-80)19-28-69(66)78)36-53(38-57)43-77(34-9-10-35-77)59-26-31-72(83-47-59)67-40-51(45-81)20-29-70(67)79;/h2-6,11-16,18-31,36-38,41,46-48H,7-10,32-35,42-43H2,1H3;/q-3;+3/i1D3
• InChIKey: CJFLROYKPGHXPL-NIIDSAIPSA-N
• XLogP: 18.67
• TPSA: 112.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.56
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)?

The IUPAC name of 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+) (CID 165148324) is 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+).

What is the SMILES notation for 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)?

The canonical SMILES for 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+) is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4-c4cc(CC5(c6ccc(-c7[c-]c(C#N)ccc7F)nc6)CCCC5)cc(CC5(c6ccc(-c7[c-]c(C#N)ccc7F)nc6)CCCC5)c4)cn3)[c-]ccc12.[Ir+3].

What is the InChIKey of 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)?

The InChIKey is CJFLROYKPGHXPL-NIIDSAIPSA-N. The full InChI is InChI=1S/C77H55F2N6O.Ir/c1-49-18-27-63-62-16-11-17-64(74(62)86-75(63)85-49)73-41-65(56-23-21-55(22-24-56)54-12-3-2-4-13-54)68(48-84-73)61-15-6-5-14-60(61)57-37-52(42-76(32-7-8-33-76)58-25-30-71(82-46-58)66-39-50(44-80)19-28-69(66)78)36-53(38-57)43-77(34-9-10-35-77)59-26-31-72(83-47-59)67-40-51(45-81)20-29-70(67)79;/h2-6,11-16,18-31,36-38,41,46-48H,7-10,32-35,42-43H2,1H3;/q-3;+3/i1D3;.

What are the key properties of 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)?

3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+) has a molecular weight of 1313.56 g/mol, XLogP of 18.67, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+) is sourced from PubChem (CID 165148324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).