2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C42H40GeIrN2S-2 — CID 165171556

About 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 165171556) has the molecular formula C42H40GeIrN2S-2 and a molecular weight of 872.71 g/mol. Its IUPAC name is 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 165171556
• Molecular Formula: C42H40GeIrN2S-2
• Molecular Weight: 872.71 g/mol
• Exact Mass: 874.20
• IUPAC Name: 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccc2cc3c(cc2c1)sc1c(-c2cc(C([2H])([2H])C(=C)C)ccn2)[c-]ccc13.[Ir]
• InChI: InChI=1S/C28H24NS.C14H16GeN.Ir/c1-17(2)12-19-10-11-29-26(13-19)24-7-5-6-23-25-15-21-9-8-20(18(3)4)14-22(21)16-27(25)30-28(23)24;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-6,8-11,13-16,18H,1,12H2,2-4H3;4-7,9-11H,1-3H3;/q2*-1;/i12D2,18D
• InChIKey: IJYGIIKONSIRHQ-RLCKVMJMSA-N
• XLogP: 11.40
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.71
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 165171556) is 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccc2cc3c(cc2c1)sc1c(-c2cc(C([2H])([2H])C(=C)C)ccn2)[c-]ccc13.[Ir].

What is the InChIKey of 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is IJYGIIKONSIRHQ-RLCKVMJMSA-N. The full InChI is InChI=1S/C28H24NS.C14H16GeN.Ir/c1-17(2)12-19-10-11-29-26(13-19)24-7-5-6-23-25-15-21-9-8-20(18(3)4)14-22(21)16-27(25)30-28(23)24;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-6,8-11,13-16,18H,1,12H2,2-4H3;4-7,9-11H,1-3H3;/q2*-1;/i12D2,18D;;.

What are the key properties of 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 872.71 g/mol, XLogP of 11.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2-deuteriopropan-2-yl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-4-(1,1-dideuterio-2-methylprop-2-enyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 165171556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).