(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline

C38H45IrN2O2- — CID 171450441

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline (PubChem CID 171450441) has the molecular formula C38H45IrN2O2- and a molecular weight of 754.01 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
• PubChem CID: 171450441
• Molecular Formula: C38H45IrN2O2-
• Molecular Weight: 754.01 g/mol
• Exact Mass: 754.31
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
• SMILES: CC(C)c1cc(-c2nccc3c2CCc2ncccc2-3)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C25H21N2.C13H24O2.Ir/c1-16(2)23-15-18(14-17-6-3-4-7-19(17)23)25-22-9-10-24-21(8-5-12-26-24)20(22)11-13-27-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,11-13,15-16H,9-10H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: BESYPQAYPARNBB-DZTQYQPZSA-N
• XLogP: 9.85
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.01
LogP ≤ 5	9.85
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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline (CID 171450441) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline is CC(C)c1cc(-c2nccc3c2CCc2ncccc2-3)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline?

The InChIKey is BESYPQAYPARNBB-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H21N2.C13H24O2.Ir/c1-16(2)23-15-18(14-17-6-3-4-7-19(17)23)25-22-9-10-24-21(8-5-12-26-24)20(22)11-13-27-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,11-13,15-16H,9-10H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline has a molecular weight of 754.01 g/mol, XLogP of 9.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline is sourced from PubChem (CID 171450441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).