1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide

C109H90Ir3N11O4PS-6 — CID 157287901

About 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide

1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide (PubChem CID 157287901) has the molecular formula C109H90Ir3N11O4PS-6 and a molecular weight of 2257.68 g/mol. Its IUPAC name is 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide.

Molecular Properties

• Compound Name: 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide
• PubChem CID: 157287901
• Molecular Formula: C109H90Ir3N11O4PS-6
• Molecular Weight: 2257.68 g/mol
• Exact Mass: 2258.56
• IUPAC Name: 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide
• SMILES: CCCCC1(CCCC)c2ccccc2-c2ccc(-c3c[c-]c(-n4nc(C)cc4C)cc3)cc21.Cc1cc(C)n(-c2[c-]cccc2)n1.O=P1(c2ccccc2)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.O=S1(=O)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C32H35N2.C27H18N2OP.C21H13N2O2S.C11H11N2.C9H7N2.C9H6NO.3Ir/c1-5-7-19-32(20-8-6-2)30-12-10-9-11-28(30)29-18-15-26(22-31(29)32)25-13-16-27(17-14-25)34-24(4)21-23(3)33-34;30-31(23-7-2-1-3-8-23)26-10-5-4-9-24(26)25-16-13-21(19-27(25)31)20-11-14-22(15-12-20)29-18-6-17-28-29;24-26(25)20-5-2-1-4-18(20)19-11-8-16(14-21(19)26)15-6-9-17(10-7-15)23-13-3-12-22-23;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;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;;;/h9-16,18,21-22H,5-8,19-20H2,1-4H3;1-14,16-19H;1-9,11-14H;3-6,8H,1-2H3;1-5,7-8H;1-4,6-7H;;;/q6*-1
• InChIKey: ZCEBDWFXYYQVLT-UHFFFAOYSA-N
• XLogP: 23.81
• TPSA: 166.34 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2257.68
LogP ≤ 5	23.81
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]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?

The IUPAC name of 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide (CID 157287901) is 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide.

What is the SMILES notation for 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?

The canonical SMILES for 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide is CCCCC1(CCCC)c2ccccc2-c2ccc(-c3c[c-]c(-n4nc(C)cc4C)cc3)cc21.Cc1cc(C)n(-c2[c-]cccc2)n1.O=P1(c2ccccc2)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.O=S1(=O)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cccn1.

What is the InChIKey of 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?

The InChIKey is ZCEBDWFXYYQVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N2.C27H18N2OP.C21H13N2O2S.C11H11N2.C9H7N2.C9H6NO.3Ir/c1-5-7-19-32(20-8-6-2)30-12-10-9-11-28(30)29-18-15-26(22-31(29)32)25-13-16-27(17-14-25)34-24(4)21-23(3)33-34;30-31(23-7-2-1-3-8-23)26-10-5-4-9-24(26)25-16-13-21(19-27(25)31)20-11-14-22(15-12-20)29-18-6-17-28-29;24-26(25)20-5-2-1-4-18(20)19-11-8-16(14-21(19)26)15-6-9-17(10-7-15)23-13-3-12-22-23;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;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;;;/h9-16,18,21-22H,5-8,19-20H2,1-4H3;1-14,16-19H;1-9,11-14H;3-6,8H,1-2H3;1-5,7-8H;1-4,6-7H;;;/q6*-1;;;.

What are the key properties of 1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?

1-[4-(9,9-dibutylfluoren-2-yl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide has a molecular weight of 2257.68 g/mol, XLogP of 23.81, 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]-3,5-dimethylpyrazole;3,5-dimethyl-1-phenylpyrazole;tris(iridium);2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 157287901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).