1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride

C31H29Cl2Zr — CID 173153112

IUPAC1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride
SMILESCl.Cl.[C-]1=CC=CC1.[CH3-].[Zr+3].[c-]1cccc2c1Cc1ccccc1-2.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H9.C12H10.C5H5.CH3.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-5-3-1;;;;/h1-5,7-8H,9H2;1-10H;1-3H,4H2;1H3;2*1H;/q-1;;2*-1;;;+3
InChIKeyXTNFDNPLHMTNIJ-UHFFFAOYSA-N
MW563.70 g/mol
LogP9.01
Rot. Bonds1

About 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride

1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride (PubChem CID 173153112) has the molecular formula C31H29Cl2Zr and a molecular weight of 563.70 g/mol. Its IUPAC name is 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride.

Molecular Properties

Compound Name1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride
PubChem CID173153112
Molecular FormulaC31H29Cl2Zr
Molecular Weight563.70 g/mol
Exact Mass561.07
IUPAC Name1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride
SMILESCl.Cl.[C-]1=CC=CC1.[CH3-].[Zr+3].[c-]1cccc2c1Cc1ccccc1-2.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H9.C12H10.C5H5.CH3.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-5-3-1;;;;/h1-5,7-8H,9H2;1-10H;1-3H,4H2;1H3;2*1H;/q-1;;2*-1;;;+3
InChIKeyXTNFDNPLHMTNIJ-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride with MolForge

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Related Compounds

carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;titanium;dihydrochloride
CID 87101265
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;titanium(2+)
CID 23102965
dilithium;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide
CID 19418222
carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;disilylidenezirconium;dihydrochloride
CID 173081380
carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenetitanium
CID 21256054
CID 173302368
CID 173302368
CID 173313985
CID 173313985
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;difluoride
CID 22323902
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;hydride;propan-2-ylidenezirconium
CID 173267556
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);chloride
CID 18316822
bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
CID 21253595
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;bis(2-methanidylpropane);silylidenezirconium;dihydrochloride
CID 173156970

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride?
The IUPAC name of 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride (CID 173153112) is 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride.
What is the SMILES notation for 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride?
The canonical SMILES for 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride is Cl.Cl.[C-]1=CC=CC1.[CH3-].[Zr+3].[c-]1cccc2c1Cc1ccccc1-2.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride?
The InChIKey is XTNFDNPLHMTNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C12H10.C5H5.CH3.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-5-3-1;;;;/h1-5,7-8H,9H2;1-10H;1-3H,4H2;1H3;2*1H;/q-1;;2*-1;;;+3.
What are the key properties of 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride?
1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride has a molecular weight of 563.70 g/mol, XLogP of 9.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(3+);dihydrochloride is sourced from PubChem (CID 173153112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).