7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+)

C32H26Br2O2SZr — CID 87864326

IUPAC7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+)
SMILESBrc1ccc(Sc2ccc(Br)c3[cH-]c(-c4ccccc4)cc23)c2cc(-c3ccccc3)[cH-]c12.CO.CO.[Zr+2]
InChIInChI=1S/C30H18Br2S.2CH4O.Zr/c31-27-11-13-29(25-17-21(15-23(25)27)19-7-3-1-4-8-19)33-30-14-12-28(32)24-16-22(18-26(24)30)20-9-5-2-6-10-20;2*1-2;/h1-18H;2*2H,1H3;/q-2;;;+2
InChIKeyBIVHLOFDFUGAPL-UHFFFAOYSA-N
MW725.66 g/mol
LogP9.66
Rot. Bonds4

About 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+)

7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+) (PubChem CID 87864326) has the molecular formula C32H26Br2O2SZr and a molecular weight of 725.66 g/mol. Its IUPAC name is 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+).

Molecular Properties

Compound Name7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+)
PubChem CID87864326
Molecular FormulaC32H26Br2O2SZr
Molecular Weight725.66 g/mol
Exact Mass721.91
IUPAC Name7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+)
SMILESBrc1ccc(Sc2ccc(Br)c3[cH-]c(-c4ccccc4)cc23)c2cc(-c3ccccc3)[cH-]c12.CO.CO.[Zr+2]
InChIInChI=1S/C30H18Br2S.2CH4O.Zr/c31-27-11-13-29(25-17-21(15-23(25)27)19-7-3-1-4-8-19)33-30-14-12-28(32)24-16-22(18-26(24)30)20-9-5-2-6-10-20;2*1-2;/h1-18H;2*2H,1H3;/q-2;;;+2
InChIKeyBIVHLOFDFUGAPL-UHFFFAOYSA-N
XLogP9.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.66
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+)?
The IUPAC name of 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+) (CID 87864326) is 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+).
What is the SMILES notation for 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+)?
The canonical SMILES for 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+) is Brc1ccc(Sc2ccc(Br)c3[cH-]c(-c4ccccc4)cc23)c2cc(-c3ccccc3)[cH-]c12.CO.CO.[Zr+2].
What is the InChIKey of 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+)?
The InChIKey is BIVHLOFDFUGAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Br2S.2CH4O.Zr/c31-27-11-13-29(25-17-21(15-23(25)27)19-7-3-1-4-8-19)33-30-14-12-28(32)24-16-22(18-26(24)30)20-9-5-2-6-10-20;2*1-2;/h1-18H;2*2H,1H3;/q-2;;;+2.
What are the key properties of 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+)?
7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+) has a molecular weight of 725.66 g/mol, XLogP of 9.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(7-bromo-2-phenyl-1H-inden-1-id-4-yl)sulfanyl]-2-phenyl-1H-inden-1-ide;methanol;zirconium(2+) is sourced from PubChem (CID 87864326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).