4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C38H33FGeIrN2S-2 — CID 165171532

About 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 165171532) has the molecular formula C38H33FGeIrN2S-2 and a molecular weight of 834.59 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 165171532
• Molecular Formula: C38H33FGeIrN2S-2
• Molecular Weight: 834.59 g/mol
• Exact Mass: 836.13
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c4ccc(F)cc4ccc32)c1.[Ir]
• InChI: InChI=1S/C24H17FNS.C14H16GeN.Ir/c1-14(2)15-10-11-26-22(13-15)21-5-3-4-19-20-8-6-16-12-17(25)7-9-18(16)23(20)27-24(19)21;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-4,6-14H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i14D
• InChIKey: WDDJWISWLRPKBH-SKGPIOBFSA-N
• XLogP: 10.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.59
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 165171532) is 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c4ccc(F)cc4ccc32)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is WDDJWISWLRPKBH-SKGPIOBFSA-N. The full InChI is InChI=1S/C24H17FNS.C14H16GeN.Ir/c1-14(2)15-10-11-26-22(13-15)21-5-3-4-19-20-8-6-16-12-17(25)7-9-18(16)23(20)27-24(19)21;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-4,6-14H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i14D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 834.59 g/mol, XLogP of 10.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 165171532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).