7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+)

C34H30Br2N2SZr — CID 87644775

About 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+)

7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+) (PubChem CID 87644775) has the molecular formula C34H30Br2N2SZr and a molecular weight of 749.73 g/mol. Its IUPAC name is 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+).

Molecular Properties

• Compound Name: 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+)
• PubChem CID: 87644775
• Molecular Formula: C34H30Br2N2SZr
• Molecular Weight: 749.73 g/mol
• Exact Mass: 745.95
• IUPAC Name: 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+)
• SMILES: Brc1ccc(Sc2ccc(Br)c3c2C=[C-]C3c2ccccc2)c2c1C(c1ccccc1)[C-]=C2.C[N-]C.C[N-]C.[Zr+4]
• InChI: InChI=1S/C30H18Br2S.2C2H6N.Zr/c31-25-15-17-27(23-13-11-21(29(23)25)19-7-3-1-4-8-19)33-28-18-16-26(32)30-22(12-14-24(28)30)20-9-5-2-6-10-20;2*1-3-2;/h1-10,13-18,21-22H;2*1-2H3;/q-2;2*-1;+4
• InChIKey: XFFAVJQHDBIWJX-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 28.20 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.73
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+)?

The IUPAC name of 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+) (CID 87644775) is 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+).

What is the SMILES notation for 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+)?

The canonical SMILES for 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+) is Brc1ccc(Sc2ccc(Br)c3c2C=[C-]C3c2ccccc2)c2c1C(c1ccccc1)[C-]=C2.C[N-]C.C[N-]C.[Zr+4].

What is the InChIKey of 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+)?

The InChIKey is XFFAVJQHDBIWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Br2S.2C2H6N.Zr/c31-25-15-17-27(23-13-11-21(29(23)25)19-7-3-1-4-8-19)33-28-18-16-26(32)30-22(12-14-24(28)30)20-9-5-2-6-10-20;2*1-3-2;/h1-10,13-18,21-22H;2*1-2H3;/q-2;2*-1;+4.

What are the key properties of 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+)?

7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+) has a molecular weight of 749.73 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+) is sourced from PubChem (CID 87644775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).