[4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium

C39H40IrNO2SSi- — CID 171764327

About [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium

[4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 171764327) has the molecular formula C39H40IrNO2SSi- and a molecular weight of 807.12 g/mol. Its IUPAC name is [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 171764327
• Molecular Formula: C39H40IrNO2SSi-
• Molecular Weight: 807.12 g/mol
• Exact Mass: 807.22
• IUPAC Name: [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2nccc3sc4cc(-c5ccc([Si](C)(C)C)cc5)ccc4c23)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C34H32NSSi.C5H8O2.Ir/c1-34(2,3)29-20-25(19-24-9-7-8-10-27(24)29)33-32-28-16-13-23(21-31(28)36-30(32)17-18-35-33)22-11-14-26(15-12-22)37(4,5)6;1-4(6)3-5(2)7;/h7-18,20-21H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: NEPPGMAPYKXZFW-LWFKIUJUSA-N
• XLogP: 10.61
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.12
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 171764327) is [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2nccc3sc4cc(-c5ccc([Si](C)(C)C)cc5)ccc4c23)[c-]c2ccccc12.[Ir].

What is the InChIKey of [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is NEPPGMAPYKXZFW-LWFKIUJUSA-N. The full InChI is InChI=1S/C34H32NSSi.C5H8O2.Ir/c1-34(2,3)29-20-25(19-24-9-7-8-10-27(24)29)33-32-28-16-13-23(21-31(28)36-30(32)17-18-35-33)22-11-14-26(15-12-22)37(4,5)6;1-4(6)3-5(2)7;/h7-18,20-21H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium?

[4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 807.12 g/mol, XLogP of 10.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 171764327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).