CID 161343451

C155H127BCuIrN15O5P2Pt+3 — CID 161343451

IUPAC—
SMILESCC(=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
InChIInChI=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-;;;;
InChIKeyCAHZTUPIWWUBMC-JUPXPNORSA-O
MW2803.42 g/mol
LogP29.34
Rot. Bonds15

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 NameCID 161343451
PubChem CID161343451
Molecular FormulaC155H127BCuIrN15O5P2Pt+3
Molecular Weight2803.42 g/mol
Exact Mass2801.83
IUPAC Name—
SMILESCC(=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
InChIInChI=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-;;;;
InChIKeyCAHZTUPIWWUBMC-JUPXPNORSA-O
XLogP29.34
TPSA208.61 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002803.42
LogP ≤ 529.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

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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).