4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C37H32FIrN2O2- — CID 176751456

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 176751456) has the molecular formula C37H32FIrN2O2- and a molecular weight of 747.89 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 176751456
• Molecular Formula: C37H32FIrN2O2-
• Molecular Weight: 747.89 g/mol
• Exact Mass: 748.21
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2nccc3c2cnc2cc(-c4ccccc4F)ccc23)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C32H24FN2.C5H8O2.Ir/c1-32(2,3)28-17-22(16-20-8-4-5-9-23(20)28)31-27-19-35-30-18-21(24-10-6-7-11-29(24)33)12-13-26(30)25(27)14-15-34-31;1-4(6)3-5(2)7;/h4-15,17-19H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: OYHWDGBMFIJKOU-LWFKIUJUSA-N
• XLogP: 9.54
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	9.54
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': '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-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 176751456) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2nccc3c2cnc2cc(-c4ccccc4F)ccc23)[c-]c2ccccc12.[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is OYHWDGBMFIJKOU-LWFKIUJUSA-N. The full InChI is InChI=1S/C32H24FN2.C5H8O2.Ir/c1-32(2,3)28-17-22(16-20-8-4-5-9-23(20)28)31-27-19-35-30-18-21(24-10-6-7-11-29(24)33)12-13-26(30)25(27)14-15-34-31;1-4(6)3-5(2)7;/h4-15,17-19H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 747.89 g/mol, XLogP of 9.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 176751456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).