(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)

C59H52IrN2O2-2 — CID 176724006

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline) (PubChem CID 176724006) has the molecular formula C59H52IrN2O2-2 and a molecular weight of 1013.29 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline).

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
• PubChem CID: 176724006
• Molecular Formula: C59H52IrN2O2-2
• Molecular Weight: 1013.29 g/mol
• Exact Mass: 1013.37
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nccc3cc4ccccc4cc23)ccc2ccccc12.[c-]1c(-c2nccc3cc4ccccc4cc23)ccc2ccccc12
• InChI: InChI=1S/2C23H14N.C13H24O2.Ir/c2*1-2-6-17-14-21(10-9-16(17)5-1)23-22-15-19-8-4-3-7-18(19)13-20(22)11-12-24-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*1-13,15H;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-
• InChIKey: XMTSZQVKDYQNSJ-QPQRVQKTSA-N
• XLogP: 15.88
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.29
LogP ≤ 5	15.88
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline) (CID 176724006) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline).

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline) is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nccc3cc4ccccc4cc23)ccc2ccccc12.[c-]1c(-c2nccc3cc4ccccc4cc23)ccc2ccccc12.

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)?

The InChIKey is XMTSZQVKDYQNSJ-QPQRVQKTSA-N. The full InChI is InChI=1S/2C23H14N.C13H24O2.Ir/c2*1-2-6-17-14-21(10-9-16(17)5-1)23-22-15-19-8-4-3-7-18(19)13-20(22)11-12-24-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2*1-13,15H;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline) has a molecular weight of 1013.29 g/mol, XLogP of 15.88, 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;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline) is sourced from PubChem (CID 176724006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).