beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene

C117H75BeIrN5O3PS2+2 — CID 161098885

About beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene (PubChem CID 161098885) has the molecular formula C117H75BeIrN5O3PS2+2 and a molecular weight of 1895.26 g/mol. Its IUPAC name is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene.

Molecular Properties

• Compound Name: beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene
• PubChem CID: 161098885
• Molecular Formula: C117H75BeIrN5O3PS2+2
• Molecular Weight: 1895.26 g/mol
• Exact Mass: 1894.48
• IUPAC Name: beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene
• SMILES: O=P(c1ccccc1)(c1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34.[Be+2].[Ir+3].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C38H23OP.2C17H11NOS.3C15H10N.Be.Ir/c39-40(30-10-2-1-3-11-30,33-22-18-28-14-12-24-6-4-8-26-16-20-31(33)37(28)35(24)26)34-23-19-29-15-13-25-7-5-9-27-17-21-32(34)38(29)36(25)27;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;/h1-23H;2*1-10,19H;3*1-7,9-11H;;/q;;;3*-1;+2;+3
• InChIKey: BJYHYDKCUXJOCF-UHFFFAOYSA-N
• XLogP: 27.06
• TPSA: 130.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1895.26
LogP ≤ 5	27.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene?

The IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene (CID 161098885) is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene.

What is the SMILES notation for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene?

The canonical SMILES for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene is O=P(c1ccccc1)(c1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34.[Be+2].[Ir+3].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene?

The InChIKey is BJYHYDKCUXJOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23OP.2C17H11NOS.3C15H10N.Be.Ir/c39-40(30-10-2-1-3-11-30,33-22-18-28-14-12-24-6-4-8-26-16-20-31(33)37(28)35(24)26)34-23-19-29-15-13-25-7-5-9-27-17-21-32(34)38(29)36(25)27;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;/h1-23H;2*1-10,19H;3*1-7,9-11H;;/q;;;3*-1;+2;+3.

What are the key properties of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene?

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene has a molecular weight of 1895.26 g/mol, XLogP of 27.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);iridium(3+);tris(1-phenylisoquinoline);1-[phenyl(pyren-1-yl)phosphoryl]pyrene is sourced from PubChem (CID 161098885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).