(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium

C45H51IrN2O4- — CID 168815102

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium (PubChem CID 168815102) has the molecular formula C45H51IrN2O4- and a molecular weight of 876.13 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium
• PubChem CID: 168815102
• Molecular Formula: C45H51IrN2O4-
• Molecular Weight: 876.13 g/mol
• Exact Mass: 876.35
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium
• SMILES: CC(C)c1ccc2oc3c(-c4[c-]ccc5c4C(C)(C)c4c-5oc5ccccc45)ncnc3c2c1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
• InChI: InChI=1S/C30H23N2O2.C15H28O2.Ir/c1-16(2)17-12-13-23-21(14-17)27-29(34-23)26(31-15-32-27)19-9-7-10-20-24(19)30(3,4)25-18-8-5-6-11-22(18)33-28(20)25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-8,10-16H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: LLRSEEYHPWAQRS-SWPBDETKSA-N
• XLogP: 12.67
• TPSA: 89.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.13
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium (CID 168815102) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium is CC(C)c1ccc2oc3c(-c4[c-]ccc5c4C(C)(C)c4c-5oc5ccccc45)ncnc3c2c1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium?

The InChIKey is LLRSEEYHPWAQRS-SWPBDETKSA-N. The full InChI is InChI=1S/C30H23N2O2.C15H28O2.Ir/c1-16(2)17-12-13-23-21(14-17)27-29(34-23)26(31-15-32-27)19-9-7-10-20-24(19)30(3,4)25-18-8-5-6-11-22(18)33-28(20)25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-8,10-16H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium has a molecular weight of 876.13 g/mol, XLogP of 12.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium is sourced from PubChem (CID 168815102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).