1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)

C173H166Ir6N22O2 — CID 161335789

About 1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)

1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) (PubChem CID 161335789) has the molecular formula C173H166Ir6N22O2 and a molecular weight of 3738.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole).

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
• PubChem CID: 161335789
• Molecular Formula: C173H166Ir6N22O2
• Molecular Weight: 3738.68 g/mol
• Exact Mass: 3741.13
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
• SMILES: C.C.C.C.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=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.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].[Ir].c1ccc(-c2cc3ccccc3cn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc2c(-n3cccn3)cccc2c1.c1cnn(-c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/4C18H18N2.2C15H12N2.C15H11N.C13H10N2.C11H9N.C10H8N2O2.2C9H8N2.4CH4.6Ir/c4*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;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-7-12-11(5-1)6-3-8-13(12)15-10-4-9-14-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;;;;;;;;;;/h4*4-11,19H,1-3H3;2*1-11,16H;1-11H;1-10H;1-9H;1-6H,7H2;2*1-8H;4*1H4;;;;;;/b4*18-16+;2*15-14-
• InChIKey: VMACAMAUITUWNF-KQDCQNSLSA-N
• XLogP: 41.74
• TPSA: 284.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3738.68
LogP ≤ 5	41.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) (CID 161335789) is 1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((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;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) is C.C.C.C.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=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.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].[Ir].c1ccc(-c2cc3ccccc3cn2)cc1.c1ccc(-c2ccccn2)cc1.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;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?

The InChIKey is VMACAMAUITUWNF-KQDCQNSLSA-N. The full InChI is InChI=1S/4C18H18N2.2C15H12N2.C15H11N.C13H10N2.C11H9N.C10H8N2O2.2C9H8N2.4CH4.6Ir/c4*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;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-7-12-11(5-1)6-3-8-13(12)15-10-4-9-14-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;;;;;;;;;;/h4*4-11,19H,1-3H3;2*1-11,16H;1-11H;1-10H;1-9H;1-6H,7H2;2*1-8H;4*1H4;;;;;;/b4*18-16+;2*15-14-;;;;;;;;;;;;;;;;.

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

1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) has a molecular weight of 3738.68 g/mol, XLogP of 41.74, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) is sourced from PubChem (CID 161335789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).