9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C59H51IrN3SSi-2 — CID 156659399

About 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 156659399) has the molecular formula C59H51IrN3SSi-2 and a molecular weight of 1054.45 g/mol. Its IUPAC name is 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 156659399
• Molecular Formula: C59H51IrN3SSi-2
• Molecular Weight: 1054.45 g/mol
• Exact Mass: 1054.32
• IUPAC Name: 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(-c2ccccc2)cc(C)c1-n1c(-c2[c-]ccc3c2sc2ccccc23)nc2cc3c(ccc4ccccc43)cc21.[Ir]
• InChI: InChI=1S/C41H27N2S.C18H24NSi.Ir/c1-25-21-30(27-11-4-3-5-12-27)22-26(2)39(25)43-37-23-29-20-19-28-13-6-7-14-31(28)35(29)24-36(37)42-41(43)34-17-10-16-33-32-15-8-9-18-38(32)44-40(33)34;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-16,18-24H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: NUBNRSRUOHGFQK-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.45
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 156659399) is 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(-c2ccccc2)cc(C)c1-n1c(-c2[c-]ccc3c2sc2ccccc23)nc2cc3c(ccc4ccccc43)cc21.[Ir].

What is the InChIKey of 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is NUBNRSRUOHGFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N2S.C18H24NSi.Ir/c1-25-21-30(27-11-4-3-5-12-27)22-26(2)39(25)43-37-23-29-20-19-28-13-6-7-14-31(28)35(29)24-36(37)42-41(43)34-17-10-16-33-32-15-8-9-18-38(32)44-40(33)34;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-16,18-24H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 1054.45 g/mol, XLogP of 15.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 156659399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).