6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol

C37H40IrNO3- — CID 171730826

About 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol (PubChem CID 171730826) has the molecular formula C37H40IrNO3- and a molecular weight of 738.95 g/mol. Its IUPAC name is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol.

Molecular Properties

• Compound Name: 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol
• PubChem CID: 171730826
• Molecular Formula: C37H40IrNO3-
• Molecular Weight: 738.95 g/mol
• Exact Mass: 739.26
• IUPAC Name: 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol
• SMILES: CC(C)(C)c1cc(-c2nc3ccccc3c3c2oc2ccccc23)[c-]c2ccccc12.CC(O)CC(C)OC(C)C.[Ir]
• InChI: InChI=1S/C29H22NO.C8H18O2.Ir/c1-29(2,3)23-17-19(16-18-10-4-5-11-20(18)23)27-28-26(21-12-6-8-14-24(21)30-27)22-13-7-9-15-25(22)31-28;1-6(2)10-8(4)5-7(3)9;/h4-15,17H,1-3H3;6-9H,5H2,1-4H3;/q-1
• InChIKey: SIPCNNZKEXECND-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.95
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol?

The IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol (CID 171730826) is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol.

What is the SMILES notation for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol?

The canonical SMILES for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol is CC(C)(C)c1cc(-c2nc3ccccc3c3c2oc2ccccc23)[c-]c2ccccc12.CC(O)CC(C)OC(C)C.[Ir].

What is the InChIKey of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol?

The InChIKey is SIPCNNZKEXECND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22NO.C8H18O2.Ir/c1-29(2,3)23-17-19(16-18-10-4-5-11-20(18)23)27-28-26(21-12-6-8-14-24(21)30-27)22-13-7-9-15-25(22)31-28;1-6(2)10-8(4)5-7(3)9;/h4-15,17H,1-3H3;6-9H,5H2,1-4H3;/q-1;;.

What are the key properties of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol?

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol has a molecular weight of 738.95 g/mol, XLogP of 9.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol is sourced from PubChem (CID 171730826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).