CID 161343451

C155H127BCuIrN15O5P2Pt+3 — CID 161343451

About CID 161343451

CID 161343451 (PubChem CID 161343451) has the molecular formula C155H127BCuIrN15O5P2Pt+3 and a molecular weight of 2803.42 g/mol.

Molecular Properties

• Compound Name: CID 161343451
• PubChem CID: 161343451
• Molecular Formula: C155H127BCuIrN15O5P2Pt+3
• Molecular Weight: 2803.42 g/mol
• Exact Mass: 2801.83
• IUPAC Name: —
• SMILES: CC(=O)/C=C(/C)O.CC(=O)C=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Cu+].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(Pc2ccccc2Oc2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1.c1ccccc1
• InChI: InChI=1S/C30H24OP2.C20H13N2.C20H15N2.C19H13N2.C16H11N2.C13H9N4.C11H8N.C10H11BN2.C6H6.2C5H8O2.Cu.Ir.Pt/c1-4-14-24(15-5-1)32-29-22-12-10-20-27(29)31-28-21-11-13-23-30(28)33(25-16-6-2-7-17-25)26-18-8-3-9-19-26;1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;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;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-8-13-9-12-7-3-2-6-11-10(13)5-1;1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;;;/h1-23,32H;1-11H,12H2;1-13H,14H2;1-9,11-14H;1-9H,10H2;1-9H;1-6,8-9H;1-8,12H,9H2;1-6H;2*3,6H,1-2H3;;;/q;2*+1;-1;+1;2*-1;+1;;;;+1;;/p+1/b;;;;;;;6-2-,7-3-;;4-3-
• InChIKey: CAHZTUPIWWUBMC-JUPXPNORSA-O
• XLogP: 29.34
• TPSA: 208.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2803.42
LogP ≤ 5	29.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161343451?

The IUPAC name of CID 161343451 (CID 161343451) is not available.

What is the SMILES notation for CID 161343451?

The canonical SMILES for CID 161343451 is CC(=O)/C=C(/C)O.CC(=O)C=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Cu+].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(Pc2ccccc2Oc2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1.c1ccccc1.

What is the InChIKey of CID 161343451?

The InChIKey is CAHZTUPIWWUBMC-JUPXPNORSA-O. The full InChI is InChI=1S/C30H24OP2.C20H13N2.C20H15N2.C19H13N2.C16H11N2.C13H9N4.C11H8N.C10H11BN2.C6H6.2C5H8O2.Cu.Ir.Pt/c1-4-14-24(15-5-1)32-29-22-12-10-20-27(29)31-28-21-11-13-23-30(28)33(25-16-6-2-7-17-25)26-18-8-3-9-19-26;1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;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;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-8-13-9-12-7-3-2-6-11-10(13)5-1;1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;;;/h1-23,32H;1-11H,12H2;1-13H,14H2;1-9,11-14H;1-9H,10H2;1-9H;1-6,8-9H;1-8,12H,9H2;1-6H;2*3,6H,1-2H3;;;/q;2*+1;-1;+1;2*-1;+1;;;;+1;;/p+1/b;;;;;;;6-2-,7-3-;;4-3-;;;;.

What are the key properties of CID 161343451?

CID 161343451 has a molecular weight of 2803.42 g/mol, XLogP of 29.34, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161343451 is sourced from PubChem (CID 161343451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).