4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one

C39H49FIrNO2- — CID 155619473

About 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one

4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one (PubChem CID 155619473) has the molecular formula C39H49FIrNO2- and a molecular weight of 775.04 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one
• PubChem CID: 155619473
• Molecular Formula: C39H49FIrNO2-
• Molecular Weight: 775.04 g/mol
• Exact Mass: 775.34
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one
• SMILES: CCC(CC)(CC)C(=O)/C=C(\O)C(CC)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2cc(C)c(F)cc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C22H17FN.C17H32O2.Ir/c1-13-8-14(2)10-17(9-13)22-19-5-4-16-11-15(3)21(23)12-20(16)18(19)6-7-24-22;1-7-16(8-2,9-3)14(18)13-15(19)17(10-4,11-5)12-6;/h4-9,11-12H,1-3H3;13,18H,7-12H2,1-6H3;/q-1;;/b;14-13-
• InChIKey: SRNQOTABDRVQDW-VWJHZPHBSA-N
• XLogP: 11.35
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.04
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one (CID 155619473) is 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one.

What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one?

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one is CCC(CC)(CC)C(=O)/C=C(\O)C(CC)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2cc(C)c(F)cc23)cc(C)c1.[Ir].

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one?

The InChIKey is SRNQOTABDRVQDW-VWJHZPHBSA-N. The full InChI is InChI=1S/C22H17FN.C17H32O2.Ir/c1-13-8-14(2)10-17(9-13)22-19-5-4-16-11-15(3)21(23)12-20(16)18(19)6-7-24-22;1-7-16(8-2,9-3)14(18)13-15(19)17(10-4,11-5)12-6;/h4-9,11-12H,1-3H3;13,18H,7-12H2,1-6H3;/q-1;;/b;14-13-;.

What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one?

4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one has a molecular weight of 775.04 g/mol, XLogP of 11.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one is sourced from PubChem (CID 155619473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).