7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile

About 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile

7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile (PubChem CID 169301282) has the molecular formula C55H39FIrN4OS-2 and a molecular weight of 1015.23 g/mol. Its IUPAC name is 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile.

Molecular Properties

Compound Name	7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile
PubChem CID	169301282
Molecular Formula	C55H39FIrN4OS-2
Molecular Weight	1015.23 g/mol
Exact Mass	1015.25
IUPAC Name	7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile
SMILES	CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cccc(C#N)c4)ccc23)nc2ccccc21.Fc1c[c-]c2c(c1)sc1cccnc12.[Ir]
InChI	InChI=1S/C44H34N3O.C11H5FNS.Ir/c1-27(2)37-23-33(30-13-6-5-7-14-30)24-38(28(3)4)42(37)47-40-19-9-8-18-39(40)46-44(47)36-17-11-16-35-34-21-20-32(25-41(34)48-43(35)36)31-15-10-12-29(22-31)26-45;12-7-3-4-8-10(6-7)14-9-2-1-5-13-11(8)9;/h5-16,18-25,27-28H,1-4H3;1-3,5-6H;/q2*-1;
InChIKey	BGDBQOGVRLRDJH-UHFFFAOYSA-N
XLogP	15.23
TPSA	67.64 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.23
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile?

The IUPAC name of 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile (CID 169301282) is 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile.

What is the SMILES notation for 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile?

The canonical SMILES for 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cccc(C#N)c4)ccc23)nc2ccccc21.Fc1c[c-]c2c(c1)sc1cccnc12.[Ir].

What is the InChIKey of 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile?

The InChIKey is BGDBQOGVRLRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N3O.C11H5FNS.Ir/c1-27(2)37-23-33(30-13-6-5-7-14-30)24-38(28(3)4)42(37)47-40-19-9-8-18-39(40)46-44(47)36-17-11-16-35-34-21-20-32(25-41(34)48-43(35)36)31-15-10-12-29(22-31)26-45;12-7-3-4-8-10(6-7)14-9-2-1-5-13-11(8)9;/h5-16,18-25,27-28H,1-4H3;1-3,5-6H;/q2*-1;.

What are the key properties of 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile?

7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile has a molecular weight of 1015.23 g/mol, XLogP of 15.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium;3-[6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-3-yl]benzonitrile is sourced from PubChem (CID 169301282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).