3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

C46H37Cl2Zr — CID 87558111

IUPAC3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCCc1ccc2c(c1)[C-]=c1c-2cc(=C(c2ccccc2)c2ccccc2)c(CC)c1C1C(C)=Cc2c(-c3ccccc3)cccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C46H37.2ClH.Zr/c1-4-31-24-25-38-35(27-31)28-42-41(38)29-43(45(33-18-11-7-12-19-33)34-20-13-8-14-21-34)36(5-2)46(42)44-30(3)26-40-37(22-15-23-39(40)44)32-16-9-6-10-17-32;;;/h6-27,29,44H,4-5H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyFEPQCDQDZPIRNA-UHFFFAOYSA-L
MW751.93 g/mol
LogP3.97
Rot. Bonds6

About 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87558111) has the molecular formula C46H37Cl2Zr and a molecular weight of 751.93 g/mol. Its IUPAC name is 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87558111
Molecular FormulaC46H37Cl2Zr
Molecular Weight751.93 g/mol
Exact Mass749.13
IUPAC Name3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCCc1ccc2c(c1)[C-]=c1c-2cc(=C(c2ccccc2)c2ccccc2)c(CC)c1C1C(C)=Cc2c(-c3ccccc3)cccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C46H37.2ClH.Zr/c1-4-31-24-25-38-35(27-31)28-42-41(38)29-43(45(33-18-11-7-12-19-33)34-20-13-8-14-21-34)36(5-2)46(42)44-30(3)26-40-37(22-15-23-39(40)44)32-16-9-6-10-17-32;;;/h6-27,29,44H,4-5H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyFEPQCDQDZPIRNA-UHFFFAOYSA-L
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.93
LogP ≤ 53.97
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 44368
9,10-Diphenylanthracene
CID 15159
Rubrene
CID 68203
Ovalene
CID 67446
3-Methylbenz(j)aceanthrylene
CID 18761
Dibenzo(b,k)Chrysene
CID 9169
9,9'-Bianthryl
CID 66105
8-Methylbenzo(a)pyrene
CID 44367
Dibenzo(a,l)pentacene
CID 67471
Dibenzo[h,rst]pentaphene
CID 9121
10-Methylbenzo(a)pyrene
CID 44392
1,3,6,8-Tetraphenylpyrene
CID 256832

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87558111) is 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is CCc1ccc2c(c1)[C-]=c1c-2cc(=C(c2ccccc2)c2ccccc2)c(CC)c1C1C(C)=Cc2c(-c3ccccc3)cccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is FEPQCDQDZPIRNA-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H37.2ClH.Zr/c1-4-31-24-25-38-35(27-31)28-42-41(38)29-43(45(33-18-11-7-12-19-33)34-20-13-8-14-21-34)36(5-2)46(42)44-30(3)26-40-37(22-15-23-39(40)44)32-16-9-6-10-17-32;;;/h6-27,29,44H,4-5H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 751.93 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87558111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).