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

C42H36Cl2P2Zr — CID 87863156

IUPACbis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCCC4)cc2c1.c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCCC4)cc2c1
InChIInChI=1S/2C21H18P.2ClH.Zr/c2*1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;;;/h2*1-3,5,7-9,11,13-14H,4,6,10,12H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyKRJLSXHAWBRVOT-UHFFFAOYSA-L
MW764.83 g/mol
LogP7.14
Rot. Bonds2

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

bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride (PubChem CID 87863156) has the molecular formula C42H36Cl2P2Zr and a molecular weight of 764.83 g/mol. Its IUPAC name is bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride
PubChem CID87863156
Molecular FormulaC42H36Cl2P2Zr
Molecular Weight764.83 g/mol
Exact Mass762.07
IUPAC Namebis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCCC4)cc2c1.c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCCC4)cc2c1
InChIInChI=1S/2C21H18P.2ClH.Zr/c2*1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;;;/h2*1-3,5,7-9,11,13-14H,4,6,10,12H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyKRJLSXHAWBRVOT-UHFFFAOYSA-L
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.83
LogP ≤ 57.14
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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Frequently Asked Questions

What is the IUPAC name of bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride?
The IUPAC name of bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride (CID 87863156) is bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride.
What is the SMILES notation for bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride?
The canonical SMILES for bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCCC4)cc2c1.c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCCC4)cc2c1.
What is the InChIKey of bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride?
The InChIKey is KRJLSXHAWBRVOT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H18P.2ClH.Zr/c2*1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;;;/h2*1-3,5,7-9,11,13-14H,4,6,10,12H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride?
bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride has a molecular weight of 764.83 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(1H-inden-1-id-2-yl)-6,7,8,9-tetrahydrobenzo[b]phosphindole);zirconium(4+);dichloride is sourced from PubChem (CID 87863156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).