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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium

C52H63IrN2O2- — CID 170678497

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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium (PubChem CID 170678497) has the molecular formula C52H63IrN2O2- and a molecular weight of 940.31 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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium
• PubChem CID: 170678497
• Molecular Formula: C52H63IrN2O2-
• Molecular Weight: 940.31 g/mol
• Exact Mass: 940.45
• 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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium
• SMILES: CC(C)(C)c1cc(-c2nccc3cc4oc5c6c(ccc5c4cc23)C(C)(C)CCC6(C)C)[c-]c2ccccc12.CC(C)/C(O)=C/C(=N/C1CCCCC1)C(C)C.[Ir]
• InChI: InChI=1S/C37H36NO.C15H27NO.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;1-11(2)14(10-15(17)12(3)4)16-13-8-6-5-7-9-13;/h8-14,17,19-21H,15-16H2,1-7H3;10-13,17H,5-9H2,1-4H3;/q-1;;/b;15-10-,16-14-
• InChIKey: PVMLAKYHNSRJJD-XDNNQEMNSA-N
• XLogP: 14.91
• TPSA: 58.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.31
LogP ≤ 5	14.91
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': 'imine_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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium (CID 170678497) 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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium is CC(C)(C)c1cc(-c2nccc3cc4oc5c6c(ccc5c4cc23)C(C)(C)CCC6(C)C)[c-]c2ccccc12.CC(C)/C(O)=C/C(=N/C1CCCCC1)C(C)C.[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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium?

The InChIKey is PVMLAKYHNSRJJD-XDNNQEMNSA-N. The full InChI is InChI=1S/C37H36NO.C15H27NO.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;1-11(2)14(10-15(17)12(3)4)16-13-8-6-5-7-9-13;/h8-14,17,19-21H,15-16H2,1-7H3;10-13,17H,5-9H2,1-4H3;/q-1;;/b;15-10-,16-14-;.

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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium has a molecular weight of 940.31 g/mol, XLogP of 14.91, 5 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-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium is sourced from PubChem (CID 170678497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).