1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)

C148H148Ir5N20O2 — CID 162236577

About 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)

1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) (PubChem CID 162236577) has the molecular formula C148H148Ir5N20O2 and a molecular weight of 3200.03 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole).

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
• PubChem CID: 162236577
• Molecular Formula: C148H148Ir5N20O2
• Molecular Weight: 3200.03 g/mol
• Exact Mass: 3202.02
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
• SMILES: C.C.C.C.C.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.CC1(C)c2ccccc2-c2cc(-n3cccn3)ccc21.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc2c(-n3cccn3)cccc2c1.c1cnn(-c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C18H16N2.3C18H18N2.2C15H12N2.C13H10N2.C10H8N2O2.2C9H8N2.5CH4.5Ir/c1-18(2)16-7-4-3-6-14(16)15-12-13(8-9-17(15)18)20-11-5-10-19-20;3*1-12-10-13(2)17(14(3)11-12)18(15-6-4-8-19-15)16-7-5-9-20-16;2*1-2-6-12(7-3-1)15(13-8-4-10-16-13)14-9-5-11-17-14;1-2-7-12-11(5-1)6-3-8-13(12)15-10-4-9-14-15;1-4-11-12(5-1)8-2-3-9-10(6-8)14-7-13-9;2*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;;;;;/h3-12H,1-2H3;3*4-11,19H,1-3H3;2*1-11,16H;1-10H;1-6H,7H2;2*1-8H;5*1H4;;;;;/b;3*18-16+;2*15-14-
• InChIKey: ZWDGSKNAZOVYHO-HTJFEYBRSA-N
• XLogP: 35.57
• TPSA: 248.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3200.03
LogP ≤ 5	35.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) (CID 162236577) is 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole).

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) is C.C.C.C.C.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.CC1(C)c2ccccc2-c2cc(-n3cccn3)ccc21.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc2c(-n3cccn3)cccc2c1.c1cnn(-c2ccc3c(c2)OCO3)c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?

The InChIKey is ZWDGSKNAZOVYHO-HTJFEYBRSA-N. The full InChI is InChI=1S/C18H16N2.3C18H18N2.2C15H12N2.C13H10N2.C10H8N2O2.2C9H8N2.5CH4.5Ir/c1-18(2)16-7-4-3-6-14(16)15-12-13(8-9-17(15)18)20-11-5-10-19-20;3*1-12-10-13(2)17(14(3)11-12)18(15-6-4-8-19-15)16-7-5-9-20-16;2*1-2-6-12(7-3-1)15(13-8-4-10-16-13)14-9-5-11-17-14;1-2-7-12-11(5-1)6-3-8-13(12)15-10-4-9-14-15;1-4-11-12(5-1)8-2-3-9-10(6-8)14-7-13-9;2*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;;;;;/h3-12H,1-2H3;3*4-11,19H,1-3H3;2*1-11,16H;1-10H;1-6H,7H2;2*1-8H;5*1H4;;;;;/b;3*18-16+;2*15-14-;;;;;;;;;;;;;;.

What are the key properties of 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?

1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) has a molecular weight of 3200.03 g/mol, XLogP of 35.57, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) is sourced from PubChem (CID 162236577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).