cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)

C36H31NZr — CID 87863462

IUPACcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)
SMILES[C-]1=CC=CC1.[Zr+2].c1ccc(CCc2ccccc2)cc1.c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1
InChIInChI=1S/C17H12N.C14H14.C5H5.Zr/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;/h1-12H;1-10H,11-12H2;1-3H,4H2;/q-1;;-1;+2
InChIKeyMCIKXNUZUKVFQG-UHFFFAOYSA-N
MW568.88 g/mol
LogP9.28
Rot. Bonds4

About cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+) (PubChem CID 87863462) has the molecular formula C36H31NZr and a molecular weight of 568.88 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)
PubChem CID87863462
Molecular FormulaC36H31NZr
Molecular Weight568.88 g/mol
Exact Mass567.15
IUPAC Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)
SMILES[C-]1=CC=CC1.[Zr+2].c1ccc(CCc2ccccc2)cc1.c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1
InChIInChI=1S/C17H12N.C14H14.C5H5.Zr/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;/h1-12H;1-10H,11-12H2;1-3H,4H2;/q-1;;-1;+2
InChIKeyMCIKXNUZUKVFQG-UHFFFAOYSA-N
XLogP9.28
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.88
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)?
The IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+) (CID 87863462) is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+) is [C-]1=CC=CC1.[Zr+2].c1ccc(CCc2ccccc2)cc1.c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1.
What is the InChIKey of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)?
The InChIKey is MCIKXNUZUKVFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C14H14.C5H5.Zr/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;/h1-12H;1-10H,11-12H2;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+)?
cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+) has a molecular weight of 568.88 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;2-phenylethylbenzene;zirconium(2+) is sourced from PubChem (CID 87863462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).