2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium

C45H62IrNO2- — CID 166026587

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium (PubChem CID 166026587) has the molecular formula C45H62IrNO2- and a molecular weight of 841.21 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium
• PubChem CID: 166026587
• Molecular Formula: C45H62IrNO2-
• Molecular Weight: 841.21 g/mol
• Exact Mass: 841.44
• IUPAC Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium
• SMILES: CC(C)(C)CC(C)(C)C(=O)/C=C(\O)C(C)(C)CC(C)(C)C.Cc1cc(C)c2c(C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
• InChI: InChI=1S/C26H26N.C19H36O2.Ir/c1-16-11-17(2)25-18(3)13-23(27-24(25)12-16)20-14-19-9-7-8-10-21(19)22(15-20)26(4,5)6;1-16(2,3)12-18(7,8)14(20)11-15(21)19(9,10)13-17(4,5)6;/h7-13,15H,1-6H3;11,20H,12-13H2,1-10H3;/q-1;;/b;14-11-
• InChIKey: SISMLWGNNZEYNN-CKWHXWLXSA-N
• XLogP: 13.00
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.21
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium?

The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium (CID 166026587) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium.

What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium?

The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium is CC(C)(C)CC(C)(C)C(=O)/C=C(\O)C(C)(C)CC(C)(C)C.Cc1cc(C)c2c(C)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].

What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium?

The InChIKey is SISMLWGNNZEYNN-CKWHXWLXSA-N. The full InChI is InChI=1S/C26H26N.C19H36O2.Ir/c1-16-11-17(2)25-18(3)13-23(27-24(25)12-16)20-14-19-9-7-8-10-21(19)22(15-20)26(4,5)6;1-16(2,3)12-18(7,8)14(20)11-15(21)19(9,10)13-17(4,5)6;/h7-13,15H,1-6H3;11,20H,12-13H2,1-10H3;/q-1;;/b;14-11-;.

What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium?

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium has a molecular weight of 841.21 g/mol, XLogP of 13.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium is sourced from PubChem (CID 166026587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).