4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

C43H44GeIrN2OS-2 — CID 165171514

About 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (PubChem CID 165171514) has the molecular formula C43H44GeIrN2OS-2 and a molecular weight of 903.74 g/mol. Its IUPAC name is 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
• PubChem CID: 165171514
• Molecular Formula: C43H44GeIrN2OS-2
• Molecular Weight: 903.74 g/mol
• Exact Mass: 905.22
• IUPAC Name: 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C(C)(C)c1cnc(-c2[c-]ccc3c2sc2c4ccc(OC)cc4ccc32)cc1C([2H])(C)C.[Ir]
• InChI: InChI=1S/C28H26NOS.C15H18GeN.Ir/c1-16(2)24-14-26(29-15-25(24)17(3)4)23-8-6-7-21-22-11-9-18-13-19(30-5)10-12-20(18)27(22)31-28(21)23;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h6-7,9-17H,1-5H3;5-8,10-11H,1-4H3;/q2*-1;/i16D,17D
• InChIKey: BAQRXZJMJUWGNV-MHJFPNRSSA-N
• XLogP: 11.73
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.74
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (CID 165171514) is 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C(C)(C)c1cnc(-c2[c-]ccc3c2sc2c4ccc(OC)cc4ccc32)cc1C([2H])(C)C.[Ir].

What is the InChIKey of 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The InChIKey is BAQRXZJMJUWGNV-MHJFPNRSSA-N. The full InChI is InChI=1S/C28H26NOS.C15H18GeN.Ir/c1-16(2)24-14-26(29-15-25(24)17(3)4)23-8-6-7-21-22-11-9-18-13-19(30-5)10-12-20(18)27(22)31-28(21)23;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h6-7,9-17H,1-5H3;5-8,10-11H,1-4H3;/q2*-1;/i16D,17D;;.

What are the key properties of 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane has a molecular weight of 903.74 g/mol, XLogP of 11.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(2-deuteriopropan-2-yl)-2-(3-methoxy-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 165171514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).