CID 157124313

C137H105Ir9N19O2-10 — CID 157124313

About CID 157124313

CID 157124313 (PubChem CID 157124313) has the molecular formula C137H105Ir9N19O2-10 and a molecular weight of 3779.43 g/mol.

Molecular Properties

• Compound Name: CID 157124313
• PubChem CID: 157124313
• Molecular Formula: C137H105Ir9N19O2-10
• Molecular Weight: 3779.43 g/mol
• Exact Mass: 3784.54
• IUPAC Name: —
• SMILES: CC(=O)C=C(C)O.CN1C=CN(c2[c-]cccc2)[CH-]1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1.c1ccc(-c2ccn[n-]2)nc1
• InChI: InChI=1S/C19H11N2.2C19H13N2.C17H15N2.C15H9N2.C15H11N2.C10H10N2.C10H9N2.C8H6N3.C5H8O2.9Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;2*1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-5-9-7(3-1)8-4-6-10-11-8;1-4(6)3-5(2)7;;;;;;;;;/h1-8,10-12H;2*1-9,11-14H;3-9,11-12H,1-2H3;1-6,8-10H;1-7,9-12H;2-5,7-9H,1H3;2-5,7-8H,1H3;1-6H;3,6H,1-2H3;;;;;;;;;/q6*-1;-2;2*-1
• InChIKey: SWWMQEFIMQKQLH-UHFFFAOYSA-N
• XLogP: 30.15
• TPSA: 207.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3779.43
LogP ≤ 5	30.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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 CID 157124313?

The IUPAC name of CID 157124313 (CID 157124313) is not available.

What is the SMILES notation for CID 157124313?

The canonical SMILES for CID 157124313 is CC(=O)C=C(C)O.CN1C=CN(c2[c-]cccc2)[CH-]1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1.c1ccc(-c2ccn[n-]2)nc1.

What is the InChIKey of CID 157124313?

The InChIKey is SWWMQEFIMQKQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N2.2C19H13N2.C17H15N2.C15H9N2.C15H11N2.C10H10N2.C10H9N2.C8H6N3.C5H8O2.9Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;2*1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-5-9-7(3-1)8-4-6-10-11-8;1-4(6)3-5(2)7;;;;;;;;;/h1-8,10-12H;2*1-9,11-14H;3-9,11-12H,1-2H3;1-6,8-10H;1-7,9-12H;2-5,7-9H,1H3;2-5,7-8H,1H3;1-6H;3,6H,1-2H3;;;;;;;;;/q6*-1;-2;2*-1;;;;;;;;;;.

What are the key properties of CID 157124313?

CID 157124313 has a molecular weight of 3779.43 g/mol, XLogP of 30.15, 12 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157124313 is sourced from PubChem (CID 157124313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).