(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium

C50H59IrN2O2- — CID 168733957

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium (PubChem CID 168733957) has the molecular formula C50H59IrN2O2- and a molecular weight of 912.25 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium
• PubChem CID: 168733957
• Molecular Formula: C50H59IrN2O2-
• Molecular Weight: 912.25 g/mol
• Exact Mass: 912.42
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(-c2c3c(cc[n+]2[CH2-])c2ccc(CC(C)(C)C)c4c5ccccc5n3c24)cc(C(C)C)c2ccccc12.[Ir]
• InChI: InChI=1S/C37H35N2.C13H24O2.Ir/c1-22(2)30-20-31(23(3)25-12-8-9-13-26(25)30)35-36-28(18-19-38(35)7)27-17-16-24(21-37(4,5)6)33-29-14-10-11-15-32(29)39(36)34(27)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-20,22H,3,7,21H2,1-2,4-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: YRNHKEXEVXEKDE-DZTQYQPZSA-N
• XLogP: 13.35
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.25
LogP ≤ 5	13.35
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium (CID 168733957) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(-c2c3c(cc[n+]2[CH2-])c2ccc(CC(C)(C)C)c4c5ccccc5n3c24)cc(C(C)C)c2ccccc12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium?

The InChIKey is YRNHKEXEVXEKDE-DZTQYQPZSA-N. The full InChI is InChI=1S/C37H35N2.C13H24O2.Ir/c1-22(2)30-20-31(23(3)25-12-8-9-13-26(25)30)35-36-28(18-19-38(35)7)27-17-16-24(21-37(4,5)6)33-29-14-10-11-15-32(29)39(36)34(27)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-20,22H,3,7,21H2,1-2,4-6H3;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;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium has a molecular weight of 912.25 g/mol, XLogP of 13.35, 10 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-hydroxynon-5-en-4-one;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium is sourced from PubChem (CID 168733957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).