4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C34H34F3IrN2O2Se- — CID 166011200

About 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 166011200) has the molecular formula C34H34F3IrN2O2Se- and a molecular weight of 836.87 g/mol. Its IUPAC name is 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 166011200
• Molecular Formula: C34H34F3IrN2O2Se-
• Molecular Weight: 836.87 g/mol
• Exact Mass: 838.17
• IUPAC Name: 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-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.[2H]c1nc(-c2[c-]c3ccccc3[se]2)c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c(C(F)(F)F)c2n1.[Ir]
• InChI: InChI=1S/C21H10F3N2Se.C13H24O2.Ir/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-9,11H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D,3D,5D,7D,9D,11D
• InChIKey: OOHCBJILODXEAL-PSSFZBIUSA-N
• XLogP: 9.35
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.87
LogP ≤ 5	9.35
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 166011200) is 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-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-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-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.[2H]c1nc(-c2[c-]c3ccccc3[se]2)c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c(C(F)(F)F)c2n1.[Ir].

What is the InChIKey of 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is OOHCBJILODXEAL-PSSFZBIUSA-N. The full InChI is InChI=1S/C21H10F3N2Se.C13H24O2.Ir/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-9,11H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D,3D,5D,7D,9D,11D;;.

What are the key properties of 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 836.87 g/mol, XLogP of 9.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3H-1-benzoselenophen-3-id-2-yl)-2,5,6,7,8,9-hexadeuterio-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 166011200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).