6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C43H49IrN2O3S- — CID 171718115

About 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 171718115) has the molecular formula C43H49IrN2O3S- and a molecular weight of 866.16 g/mol. Its IUPAC name is 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• PubChem CID: 171718115
• Molecular Formula: C43H49IrN2O3S-
• Molecular Weight: 866.16 g/mol
• Exact Mass: 866.31
• IUPAC Name: 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2ncnc3oc(-c4cccc5sccc45)cc23)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
• InChI: InChI=1S/C28H21N2OS.C15H28O2.Ir/c1-28(2,3)23-14-18(13-17-7-4-5-8-19(17)23)26-22-15-24(31-27(22)30-16-29-26)20-9-6-10-25-21(20)11-12-32-25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-12,14-16H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: KPOGRFHFXRXZBU-SWPBDETKSA-N
• XLogP: 12.67
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.16
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 171718115) is 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The canonical SMILES for 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2ncnc3oc(-c4cccc5sccc45)cc23)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].

What is the InChIKey of 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The InChIKey is KPOGRFHFXRXZBU-SWPBDETKSA-N. The full InChI is InChI=1S/C28H21N2OS.C15H28O2.Ir/c1-28(2,3)23-14-18(13-17-7-4-5-8-19(17)23)26-22-15-24(31-27(22)30-16-29-26)20-9-6-10-25-21(20)11-12-32-25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-12,14-16H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 866.16 g/mol, XLogP of 12.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzothiophen-4-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 171718115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).