cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride

C26H23Cl2PZr — CID 161087585

IUPACcyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCCC4)cc2c1
InChIInChI=1S/C21H18P.C5H5.2ClH.Zr/c1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;1-2-4-5-3-1;;;/h1-3,5,7-9,11,13-14H,4,6,10,12H2;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyMYOBFPQCCUHVLN-UHFFFAOYSA-L
MW528.57 g/mol
LogP1.98
Rot. Bonds1

About cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride

cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride (PubChem CID 161087585) has the molecular formula C26H23Cl2PZr and a molecular weight of 528.57 g/mol. Its IUPAC name is cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride
PubChem CID161087585
Molecular FormulaC26H23Cl2PZr
Molecular Weight528.57 g/mol
Exact Mass526.00
IUPAC Namecyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCCC4)cc2c1
InChIInChI=1S/C21H18P.C5H5.2ClH.Zr/c1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;1-2-4-5-3-1;;;/h1-3,5,7-9,11,13-14H,4,6,10,12H2;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyMYOBFPQCCUHVLN-UHFFFAOYSA-L
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 175461232
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CID 21853271
Triindenylthorium chloride
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CID 129686865

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride (CID 161087585) is cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCCC4)cc2c1.
What is the InChIKey of cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride?
The InChIKey is MYOBFPQCCUHVLN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H18P.C5H5.2ClH.Zr/c1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;1-2-4-5-3-1;;;/h1-3,5,7-9,11,13-14H,4,6,10,12H2;1-5H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride?
cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride has a molecular weight of 528.57 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole;zirconium(4+);dichloride is sourced from PubChem (CID 161087585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).