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

C43H50BiIrN2O2- — CID 164733449

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

[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164733449) has the molecular formula C43H50BiIrN2O2- and a molecular weight of 1028.08 g/mol. Its IUPAC name is [6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: [6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 164733449
• Molecular Formula: C43H50BiIrN2O2-
• Molecular Weight: 1028.08 g/mol
• Exact Mass: 1028.33
• IUPAC Name: [6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2cc([Bi](c3ccccc3)c3ccccc3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C18H16N2.C13H24O2.2C6H5.Bi.Ir/c1-18(2,3)16-11-14(17-8-9-19-12-20-17)10-13-6-4-5-7-15(13)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;2*1-2-4-6-5-3-1;;/h4-8,11-12H,1-3H3;9-11,14H,5-8H2,1-4H3;2*1-5H;;/q-1;;;;;/b;12-9-
• InChIKey: MSEYESOBRMJOIA-WNCSPTOFSA-N
• XLogP: 8.78
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.08
LogP ≤ 5	8.78
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164733449) is [6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

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

The canonical SMILES for [6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc([Bi](c3ccccc3)c3ccccc3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

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

The InChIKey is MSEYESOBRMJOIA-WNCSPTOFSA-N. The full InChI is InChI=1S/C18H16N2.C13H24O2.2C6H5.Bi.Ir/c1-18(2,3)16-11-14(17-8-9-19-12-20-17)10-13-6-4-5-7-15(13)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;2*1-2-4-6-5-3-1;;/h4-8,11-12H,1-3H3;9-11,14H,5-8H2,1-4H3;2*1-5H;;/q-1;;;;;/b;12-9-;;;;.

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

[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1028.08 g/mol, XLogP of 8.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164733449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).