CID 157159964

C139H102F7Ir6N11O3P-9 — CID 157159964

About CID 157159964

CID 157159964 (PubChem CID 157159964) has the molecular formula C139H102F7Ir6N11O3P-9 and a molecular weight of 3291.68 g/mol.

Molecular Properties

• Compound Name: CID 157159964
• PubChem CID: 157159964
• Molecular Formula: C139H102F7Ir6N11O3P-9
• Molecular Weight: 3291.68 g/mol
• Exact Mass: 3294.56
• IUPAC Name: —
• SMILES: CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12
• InChI: InChI=1S/C19H12N.4C18H13FN.C12H10N.C11H7NOP.C11H8N.C9H5F3N3.C5H8O2.6Ir/c1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;;;;;;/h1-8,10-13H;4*3-5,7-10H,1-2H3;2-7,9H,1H3;1-5,7-8H;1-6,8-9H;1-5H;3,6H,1-2H3;;;;;;/q9*-1
• InChIKey: LXXSHEYQXVGVNE-UHFFFAOYSA-N
• XLogP: 33.79
• TPSA: 197.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3291.68
LogP ≤ 5	33.79
H-Bond Donors ≤ 5	1
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157159964?

The IUPAC name of CID 157159964 (CID 157159964) is not available.

What is the SMILES notation for CID 157159964?

The canonical SMILES for CID 157159964 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.

What is the InChIKey of CID 157159964?

The InChIKey is LXXSHEYQXVGVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.4C18H13FN.C12H10N.C11H7NOP.C11H8N.C9H5F3N3.C5H8O2.6Ir/c1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;;;;;;/h1-8,10-13H;4*3-5,7-10H,1-2H3;2-7,9H,1H3;1-5,7-8H;1-6,8-9H;1-5H;3,6H,1-2H3;;;;;;/q9*-1;;;;;;;.

What are the key properties of CID 157159964?

CID 157159964 has a molecular weight of 3291.68 g/mol, XLogP of 33.79, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157159964 is sourced from PubChem (CID 157159964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).