5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C58H63BIrN3O2- — CID 166020240

About 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 166020240) has the molecular formula C58H63BIrN3O2- and a molecular weight of 1037.19 g/mol. Its IUPAC name is 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 166020240
• Molecular Formula: C58H63BIrN3O2-
• Molecular Weight: 1037.19 g/mol
• Exact Mass: 1037.46
• IUPAC Name: 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.CN1B(c2c(-c3ccccc3)cccc2-c2ccccc2)N(C)c2cc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)ccc21.[Ir]
• InChI: InChI=1S/C45H39BN3.C13H24O2.Ir/c1-45(2,3)40-28-36(27-35-19-12-13-20-37(35)40)41-29-34(25-26-47-41)33-23-24-42-43(30-33)49(5)46(48(42)4)44-38(31-15-8-6-9-16-31)21-14-22-39(44)32-17-10-7-11-18-32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-26,28-30H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: KHIKKNVMVSSPDP-DZTQYQPZSA-N
• XLogP: 14.15
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.19
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 166020240) is 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.CN1B(c2c(-c3ccccc3)cccc2-c2ccccc2)N(C)c2cc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)ccc21.[Ir].

What is the InChIKey of 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is KHIKKNVMVSSPDP-DZTQYQPZSA-N. The full InChI is InChI=1S/C45H39BN3.C13H24O2.Ir/c1-45(2,3)40-28-36(27-35-19-12-13-20-37(35)40)41-29-34(25-26-47-41)33-23-24-42-43(30-33)49(5)46(48(42)4)44-38(31-15-8-6-9-16-31)21-14-22-39(44)32-17-10-7-11-18-32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-26,28-30H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1037.19 g/mol, XLogP of 14.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2,6-diphenylphenyl)-1,3-dimethyl-1,3,2-benzodiazaborole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 166020240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).