4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine

C77H76Ir4N4O8S-4 — CID 157454984

About 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine

4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 157454984) has the molecular formula C77H76Ir4N4O8S-4 and a molecular weight of 1986.41 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine
• PubChem CID: 157454984
• Molecular Formula: C77H76Ir4N4O8S-4
• Molecular Weight: 1986.41 g/mol
• Exact Mass: 1988.39
• IUPAC Name: 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)Cc1ccnc2c1ccc1ccc[c-]c12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1
• InChI: InChI=1S/C18H18N.2C15H10N.C9H6NS.4C5H8O2.4Ir/c1-18(2,3)12-14-10-11-19-17-15-7-5-4-6-13(15)8-9-16(14)17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;/h4-6,8-11H,12H2,1-3H3;1-7,9-11H;1-6,8-11H;1-4,6-7H;4*3,6H,1-2H3;;;;/q4*-1
• InChIKey: VGTPQJGDBUSDCO-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 200.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.41
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine?

The IUPAC name of 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine (CID 157454984) is 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine?

The canonical SMILES for 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)Cc1ccnc2c1ccc1ccc[c-]c12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1.

What is the InChIKey of 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine?

The InChIKey is VGTPQJGDBUSDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N.2C15H10N.C9H6NS.4C5H8O2.4Ir/c1-18(2,3)12-14-10-11-19-17-15-7-5-4-6-13(15)8-9-16(14)17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;/h4-6,8-11H,12H2,1-3H3;1-7,9-11H;1-6,8-11H;1-4,6-7H;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine?

4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 1986.41 g/mol, XLogP of 18.93, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 157454984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).