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

C45H49IrN2O2- — CID 170520922

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 170520922) has the molecular formula C45H49IrN2O2- and a molecular weight of 842.12 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 170520922
• Molecular Formula: C45H49IrN2O2-
• Molecular Weight: 842.12 g/mol
• Exact Mass: 842.34
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C32H25N2.C13H24O2.Ir/c1-32(2,3)29-18-25(17-22-9-5-7-11-28(22)29)31-19-30(33-20-34-31)24-14-15-27-23(16-24)13-12-21-8-4-6-10-26(21)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-16,18-20H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: IJJVWWVTGPCDEA-DZTQYQPZSA-N
• XLogP: 12.24
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.12
LogP ≤ 5	12.24
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 170520922) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

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

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

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

The InChIKey is IJJVWWVTGPCDEA-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H25N2.C13H24O2.Ir/c1-32(2,3)29-18-25(17-22-9-5-7-11-28(22)29)31-19-30(33-20-34-31)24-14-15-27-23(16-24)13-12-21-8-4-6-10-26(21)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-16,18-20H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 842.12 g/mol, XLogP of 12.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 170520922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).