3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C54H57IrN2O2Si- — CID 176748956

About 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 176748956) has the molecular formula C54H57IrN2O2Si- and a molecular weight of 986.36 g/mol. Its IUPAC name is 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 176748956
• Molecular Formula: C54H57IrN2O2Si-
• Molecular Weight: 986.36 g/mol
• Exact Mass: 986.38
• IUPAC Name: 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2nccc3c4ccc(C5=Cc6ccccc6[Si]5(C)C)c5c6ccccc6n(c23)c45)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C41H33N2Si.C13H24O2.Ir/c1-41(2,3)33-23-27(22-25-12-6-8-14-28(25)33)38-40-30(20-21-42-38)29-18-19-32(36-24-26-13-7-11-17-35(26)44(36,4)5)37-31-15-9-10-16-34(31)43(40)39(29)37;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-21,23-24H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: ZEJDYDFQQSGUGW-DZTQYQPZSA-N
• XLogP: 14.03
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.36
LogP ≤ 5	14.03
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 176748956) is 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nccc3c4ccc(C5=Cc6ccccc6[Si]5(C)C)c5c6ccccc6n(c23)c45)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is ZEJDYDFQQSGUGW-DZTQYQPZSA-N. The full InChI is InChI=1S/C41H33N2Si.C13H24O2.Ir/c1-41(2,3)33-23-27(22-25-12-6-8-14-28(25)33)38-40-30(20-21-42-38)29-18-19-32(36-24-26-13-7-11-17-35(26)44(36,4)5)37-31-15-9-10-16-34(31)43(40)39(29)37;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-21,23-24H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 986.36 g/mol, XLogP of 14.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-(1,1-dimethyl-1-benzosilol-2-yl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 176748956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).