(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium

C49H58IrNO2- — CID 164838302

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium (PubChem CID 164838302) has the molecular formula C49H58IrNO2- and a molecular weight of 885.23 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium
• PubChem CID: 164838302
• Molecular Formula: C49H58IrNO2-
• Molecular Weight: 885.23 g/mol
• Exact Mass: 885.41
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ncc3c4c(cccc24)-c2ccc(CC(C)(C)C)cc2-c2ccccc2-3)cc(C)c1.[Ir]
• InChI: InChI=1S/C34H30N.C15H28O2.Ir/c1-21-15-22(2)17-24(16-21)33-29-12-8-11-28-27-14-13-23(19-34(3,4)5)18-30(27)25-9-6-7-10-26(25)31(20-35-33)32(28)29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-16,18,20H,19H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: FJOZXSDPKZQZOS-SWPBDETKSA-N
• XLogP: 13.87
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.23
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium (CID 164838302) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2ncc3c4c(cccc24)-c2ccc(CC(C)(C)C)cc2-c2ccccc2-3)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium?

The InChIKey is FJOZXSDPKZQZOS-SWPBDETKSA-N. The full InChI is InChI=1S/C34H30N.C15H28O2.Ir/c1-21-15-22(2)17-24(16-21)33-29-12-8-11-28-27-14-13-23(19-34(3,4)5)18-30(27)25-9-6-7-10-26(25)31(20-35-33)32(28)29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-16,18,20H,19H2,1-5H3;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;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium has a molecular weight of 885.23 g/mol, XLogP of 13.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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;17-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;iridium is sourced from PubChem (CID 164838302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).