3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium

C34H24IrNO2- — CID 160853516

About 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium

3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium (PubChem CID 160853516) has the molecular formula C34H24IrNO2- and a molecular weight of 670.79 g/mol. Its IUPAC name is 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 160853516
• Molecular Formula: C34H24IrNO2-
• Molecular Weight: 670.79 g/mol
• Exact Mass: 671.14
• IUPAC Name: 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)C=C(C)O.[Ir].[c-]1cc2cc3ccccc3cc2cc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
• InChI: InChI=1S/C29H16N.C5H8O2.Ir/c1-2-7-19-15-22-16-21(13-12-20(22)14-18(19)6-1)28-17-26-24-9-4-3-8-23(24)25-10-5-11-27(30-28)29(25)26;1-4(6)3-5(2)7;/h1-12,14-17H;3,6H,1-2H3;/q-1
• InChIKey: HDYKFLBYOPLHAV-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	8.69
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium (CID 160853516) is 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium is CC(=O)C=C(C)O.[Ir].[c-]1cc2cc3ccccc3cc2cc1-c1cc2c3c(cccc3n1)-c1ccccc1-2.

What is the InChIKey of 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium?

The InChIKey is HDYKFLBYOPLHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N.C5H8O2.Ir/c1-2-7-19-15-22-16-21(13-12-20(22)14-18(19)6-1)28-17-26-24-9-4-3-8-23(24)25-10-5-11-27(30-28)29(25)26;1-4(6)3-5(2)7;/h1-12,14-17H;3,6H,1-2H3;/q-1;;.

What are the key properties of 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium?

3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium has a molecular weight of 670.79 g/mol, XLogP of 8.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 160853516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).