(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium

C40H50IrN3O2- — CID 176812340

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium (PubChem CID 176812340) has the molecular formula C40H50IrN3O2- and a molecular weight of 797.08 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
• PubChem CID: 176812340
• Molecular Formula: C40H50IrN3O2-
• Molecular Weight: 797.08 g/mol
• Exact Mass: 797.35
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]C(C)(C)c1cc(-c2ncnc3cc(CC(C)(C)C)ccc23)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C27H26N3.C13H24O2.Ir/c1-26(2,3)16-18-11-12-22-24(13-18)29-17-30-25(22)20-14-19-9-7-8-10-21(19)23(15-20)27(4,5)28-6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-13,15,17H,16H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: KVMAAOZENAWMPX-DZTQYQPZSA-N
• XLogP: 10.86
• TPSA: 67.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.08
LogP ≤ 5	10.86
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;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium (CID 176812340) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium.

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

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]C(C)(C)c1cc(-c2ncnc3cc(CC(C)(C)C)ccc23)[c-]c2ccccc12.[Ir].

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

The InChIKey is KVMAAOZENAWMPX-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H26N3.C13H24O2.Ir/c1-26(2,3)16-18-11-12-22-24(13-18)29-17-30-25(22)20-14-19-9-7-8-10-21(19)23(15-20)27(4,5)28-6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-13,15,17H,16H2,1-5H3;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;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium has a molecular weight of 797.08 g/mol, XLogP of 10.86, 10 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;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium is sourced from PubChem (CID 176812340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).