4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium

C28H28FIrNO2 — CID 162480513

About 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium

4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium (PubChem CID 162480513) has the molecular formula C28H28FIrNO2 and a molecular weight of 621.75 g/mol. Its IUPAC name is 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium.

Molecular Properties

• Compound Name: 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium
• PubChem CID: 162480513
• Molecular Formula: C28H28FIrNO2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 622.17
• IUPAC Name: 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium
• SMILES: Fc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[H]/[O+]=C(/C=C(\O)CCC)CCC.[Ir]
• InChI: InChI=1S/C19H11FN.C9H16O2.Ir/c20-15-6-3-5-14(12-15)19-18-9-8-13-4-1-2-7-16(13)17(18)10-11-21-19;1-3-5-8(10)7-9(11)6-4-2;/h1-4,6-12H;7,10H,3-6H2,1-2H3;/q-1;;/p+1/b;8-7-
• InChIKey: HPSSGHWZPAOGFJ-HXIBTQJOSA-O
• XLogP: 7.57
• TPSA: 54.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium?

The IUPAC name of 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium (CID 162480513) is 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium.

What is the SMILES notation for 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium?

The canonical SMILES for 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium is Fc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[H]/[O+]=C(/C=C(\O)CCC)CCC.[Ir].

What is the InChIKey of 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium?

The InChIKey is HPSSGHWZPAOGFJ-HXIBTQJOSA-O. The full InChI is InChI=1S/C19H11FN.C9H16O2.Ir/c20-15-6-3-5-14(12-15)19-18-9-8-13-4-1-2-7-16(13)17(18)10-11-21-19;1-3-5-8(10)7-9(11)6-4-2;/h1-4,6-12H;7,10H,3-6H2,1-2H3;/q-1;;/p+1/b;8-7-;.

What are the key properties of 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium?

4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium has a molecular weight of 621.75 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium is sourced from PubChem (CID 162480513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).