1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole

C125H102Ir3N11O4PS-4 — CID 161173016

About 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole

1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole (PubChem CID 161173016) has the molecular formula C125H102Ir3N11O4PS-4 and a molecular weight of 2461.96 g/mol. Its IUPAC name is 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole.

Molecular Properties

• Compound Name: 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole
• PubChem CID: 161173016
• Molecular Formula: C125H102Ir3N11O4PS-4
• Molecular Weight: 2461.96 g/mol
• Exact Mass: 2462.65
• IUPAC Name: 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole
• SMILES: CCCCC1(CCCC)c2ccccc2-c2ccc(-c3c[c-]c(N4[CH-]N(C)c5ccccc54)cc3)cc21.CN1[CH-]N(c2[c-]cc(-c3ccc4c(c3)P(=O)(c3ccccc3)c3ccccc3-4)cc2)c2ccccc21.CN1[CH-]N(c2[c-]cc(-c3ccc4c(c3)S(=O)(=O)c3ccccc3-4)cc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C35H36N2.C32H23N2OP.C26H18N2O2S.C14H12N2.C9H7N2.C9H6NO.3Ir/c1-4-6-22-35(23-7-5-2)31-13-9-8-12-29(31)30-21-18-27(24-32(30)35)26-16-19-28(20-17-26)37-25-36(3)33-14-10-11-15-34(33)37;1-33-22-34(30-13-7-6-12-29(30)33)25-18-15-23(16-19-25)24-17-20-28-27-11-5-8-14-31(27)36(35,32(28)21-24)26-9-3-2-4-10-26;1-27-17-28(24-8-4-3-7-23(24)27)20-13-10-18(11-14-20)19-12-15-22-21-6-2-5-9-25(21)31(29,30)26(22)16-19;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;/h8-19,21,24-25H,4-7,22-23H2,1-3H3;2-18,20-22H,1H3;2-13,15-17H,1H3;2-7,9-11H,1H3;1-5,7-8H;1-4,6-7H;;;/q4*-2;2*-1;;2*+3
• InChIKey: YGFMMQONWWNWBT-UHFFFAOYSA-N
• XLogP: 28.66
• TPSA: 120.98 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2461.96
LogP ≤ 5	28.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole?

The IUPAC name of 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole (CID 161173016) is 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole.

What is the SMILES notation for 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole?

The canonical SMILES for 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole is CCCCC1(CCCC)c2ccccc2-c2ccc(-c3c[c-]c(N4[CH-]N(C)c5ccccc54)cc3)cc21.CN1[CH-]N(c2[c-]cc(-c3ccc4c(c3)P(=O)(c3ccccc3)c3ccccc3-4)cc2)c2ccccc21.CN1[CH-]N(c2[c-]cc(-c3ccc4c(c3)S(=O)(=O)c3ccccc3-4)cc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cccn1.

What is the InChIKey of 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole?

The InChIKey is YGFMMQONWWNWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2.C32H23N2OP.C26H18N2O2S.C14H12N2.C9H7N2.C9H6NO.3Ir/c1-4-6-22-35(23-7-5-2)31-13-9-8-12-29(31)30-21-18-27(24-32(30)35)26-16-19-28(20-17-26)37-25-36(3)33-14-10-11-15-34(33)37;1-33-22-34(30-13-7-6-12-29(30)33)25-18-15-23(16-19-25)24-17-20-28-27-11-5-8-14-31(27)36(35,32(28)21-24)26-9-3-2-4-10-26;1-27-17-28(24-8-4-3-7-23(24)27)20-13-10-18(11-14-20)19-12-15-22-21-6-2-5-9-25(21)31(29,30)26(22)16-19;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;/h8-19,21,24-25H,4-7,22-23H2,1-3H3;2-18,20-22H,1H3;2-13,15-17H,1H3;2-7,9-11H,1H3;1-5,7-8H;1-4,6-7H;;;/q4*-2;2*-1;;2*+3.

What are the key properties of 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole?

1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole has a molecular weight of 2461.96 g/mol, XLogP of 28.66, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;iridium;bis(iridium(3+));3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]dibenzothiophene 5,5-dioxide;3-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]-5-phenylbenzo[b]phosphindole 5-oxide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;2-phenyl-1,3-oxazole;1-phenylpyrazole is sourced from PubChem (CID 161173016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).