10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline

C45H40Ir2N2O4-2 — CID 160647236

About 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline

10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline (PubChem CID 160647236) has the molecular formula C45H40Ir2N2O4-2 and a molecular weight of 1057.26 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline.

Molecular Properties

• Compound Name: 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
• PubChem CID: 160647236
• Molecular Formula: C45H40Ir2N2O4-2
• Molecular Weight: 1057.26 g/mol
• Exact Mass: 1058.23
• IUPAC Name: 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccc2ccc(-c3[c-]ccc(-c4ccccc4)c3)nc2c1.[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12
• InChI: InChI=1S/C22H16N.C13H8N.2C5H8O2.2Ir/c1-16-10-11-18-12-13-21(23-22(18)14-16)20-9-5-8-19(15-20)17-6-3-2-4-7-17;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;2*1-4(6)3-5(2)7;;/h2-8,10-15H,1H3;1-5,7-9H;2*3,6H,1-2H3;;/q2*-1
• InChIKey: UANBCAMRQUTGCB-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 100.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.26
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline?

The IUPAC name of 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline (CID 160647236) is 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline.

What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline?

The canonical SMILES for 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccc2ccc(-c3[c-]ccc(-c4ccccc4)c3)nc2c1.[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.

What is the InChIKey of 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline?

The InChIKey is UANBCAMRQUTGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N.C13H8N.2C5H8O2.2Ir/c1-16-10-11-18-12-13-21(23-22(18)14-16)20-9-5-8-19(15-20)17-6-3-2-4-7-17;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;2*1-4(6)3-5(2)7;;/h2-8,10-15H,1H3;1-5,7-9H;2*3,6H,1-2H3;;/q2*-1;;;;.

What are the key properties of 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline?

10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline has a molecular weight of 1057.26 g/mol, XLogP of 10.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline is sourced from PubChem (CID 160647236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).