5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C48H56IrNO3- — CID 170678296

About 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 170678296) has the molecular formula C48H56IrNO3- and a molecular weight of 887.20 g/mol. Its IUPAC name is 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 170678296
• Molecular Formula: C48H56IrNO3-
• Molecular Weight: 887.20 g/mol
• Exact Mass: 887.39
• IUPAC Name: 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)c1cc(-c2nccc3cc4oc5c6c(ccc5c4cc23)C(C)(C)CCC6(C)C)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C37H36NO.C11H20O2.Ir/c1-35(2,3)30-19-24(18-22-10-8-9-11-25(22)30)33-27-21-28-26-12-13-29-32(37(6,7)16-15-36(29,4)5)34(26)39-31(28)20-23(27)14-17-38-33;1-10(2,3)8(12)7-9(13)11(4,5)6;/h8-14,17,19-21H,15-16H2,1-7H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: DMBUHZVMLDOQGV-HXIBTQJOSA-N
• XLogP: 13.49
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.20
LogP ≤ 5	13.49
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 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 170678296) is 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)c1cc(-c2nccc3cc4oc5c6c(ccc5c4cc23)C(C)(C)CCC6(C)C)[c-]c2ccccc12.[Ir].

What is the InChIKey of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is DMBUHZVMLDOQGV-HXIBTQJOSA-N. The full InChI is InChI=1S/C37H36NO.C11H20O2.Ir/c1-35(2,3)30-19-24(18-22-10-8-9-11-25(22)30)33-27-21-28-26-12-13-29-32(37(6,7)16-15-36(29,4)5)34(26)39-31(28)20-23(27)14-17-38-33;1-10(2,3)8(12)7-9(13)11(4,5)6;/h8-14,17,19-21H,15-16H2,1-7H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 887.20 g/mol, XLogP of 13.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 170678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).