4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

About 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 171436009) has the molecular formula C47H44GeIrN2S-2 and a molecular weight of 933.78 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

Compound Name	4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
PubChem CID	171436009
Molecular Formula	C47H44GeIrN2S-2
Molecular Weight	933.78 g/mol
Exact Mass	935.21
IUPAC Name	4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
SMILES	C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1[c-]c(-c2cc(CC(C)(C)C)ccn2)c2sc3ccc(-c4cccc5ccccc45)cc3c2c1.[Ir]
InChI	InChI=1S/C33H28NS.C14H16GeN.Ir/c1-21-16-28-27-19-24(26-11-7-9-23-8-5-6-10-25(23)26)12-13-31(27)35-32(28)29(17-21)30-18-22(14-15-34-30)20-33(2,3)4;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-16,18-19H,20H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKey	SYVMJCNIPFISEI-UHFFFAOYSA-N
XLogP	12.73
TPSA	25.78 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.78
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 171436009) is 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1[c-]c(-c2cc(CC(C)(C)C)ccn2)c2sc3ccc(-c4cccc5ccccc45)cc3c2c1.[Ir].

What is the InChIKey of 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is SYVMJCNIPFISEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28NS.C14H16GeN.Ir/c1-21-16-28-27-19-24(26-11-7-9-23-8-5-6-10-25(23)26)12-13-31(27)35-32(28)29(17-21)30-18-22(14-15-34-30)20-33(2,3)4;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-16,18-19H,20H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 933.78 g/mol, XLogP of 12.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-2-(2-methyl-8-naphthalen-1-yl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 171436009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).