4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C₃₄H₃₃F₄IrN₂O₂S- — CID 155760216

About 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 155760216) has the molecular formula C₃₄H₃₃F₄IrN₂O₂S- and a molecular weight of 801.93 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 155760216
• Molecular Formula: C₃₄H₃₃F₄IrN₂O₂S-
• Molecular Weight: 801.93 g/mol
• Exact Mass: 802.18
• IUPAC Name: 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Fc1c2ccccc2c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4s3)c12.[Ir]
• InChI: InChI=1S/C21H9F4N2S.C13H24O2.Ir/c22-18-13-7-3-2-6-12(13)17(21(23,24)25)20-16(18)19(26-10-27-20)15-9-11-5-1-4-8-14(11)28-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8,10H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: IMTZSXSSPVSJPA-DZTQYQPZSA-N
• XLogP: 10.49
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.93
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 155760216) is 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Fc1c2ccccc2c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4s3)c12.[Ir].

What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is IMTZSXSSPVSJPA-DZTQYQPZSA-N. The full InChI is InChI=1S/C21H9F4N2S.C13H24O2.Ir/c22-18-13-7-3-2-6-12(13)17(21(23,24)25)20-16(18)19(26-10-27-20)15-9-11-5-1-4-8-14(11)28-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8,10H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 801.93 g/mol, XLogP of 10.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 155760216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155760216 — identifiers, structure, computed properties (public domain)

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