dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)

C48H47Cl2Zr-3 — CID 87984278

IUPACdichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)
SMILESCc1ccc(-c2cccc3ccccc23)c2cc(C(C)C)[cH-]c12.Cc1ccc(-c2cccc3ccccc23)c2cc(C(C)C)[cH-]c12.Cl[Zr]Cl.[CH2-]C
InChIInChI=1S/2C23H21.C2H5.2ClH.Zr/c2*1-15(2)18-13-22-16(3)11-12-21(23(22)14-18)20-10-6-8-17-7-4-5-9-19(17)20;1-2;;;/h2*4-15H,1-3H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyOSIRBZBBVNFJSW-UHFFFAOYSA-L
MW786.03 g/mol
LogP15.84
Rot. Bonds4

About dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)

dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene) (PubChem CID 87984278) has the molecular formula C48H47Cl2Zr-3 and a molecular weight of 786.03 g/mol. Its IUPAC name is dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene).

Molecular Properties

Compound Namedichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)
PubChem CID87984278
Molecular FormulaC48H47Cl2Zr-3
Molecular Weight786.03 g/mol
Exact Mass783.21
IUPAC Namedichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)
SMILESCc1ccc(-c2cccc3ccccc23)c2cc(C(C)C)[cH-]c12.Cc1ccc(-c2cccc3ccccc23)c2cc(C(C)C)[cH-]c12.Cl[Zr]Cl.[CH2-]C
InChIInChI=1S/2C23H21.C2H5.2ClH.Zr/c2*1-15(2)18-13-22-16(3)11-12-21(23(22)14-18)20-10-6-8-17-7-4-5-9-19(17)20;1-2;;;/h2*4-15H,1-3H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyOSIRBZBBVNFJSW-UHFFFAOYSA-L
XLogP15.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.03
LogP ≤ 515.84
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

CID 87142411
CID 87142411
CID 173027512
CID 173027512
CID 87188426
CID 87188426
CID 87188683
CID 87188683
CID 87188940
CID 87188940
CID 87189232
CID 87189232
CID 173027545
CID 173027545
1-(7-chloro-2-methyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;zirconium(4+);dichloride
CID 87421410
dimethylsilylidenezirconium(2+);1-(7-methyl-2-pentyl-1H-inden-1-id-4-yl)naphthalene;1-(2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene;dichloride
CID 160963311
1-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);4-(3-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichloride
CID 158823228
dichlorozirconium;bis(2-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene);ethane
CID 87984345
CID 174645912
CID 174645912

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)?
The IUPAC name of dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene) (CID 87984278) is dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene).
What is the SMILES notation for dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)?
The canonical SMILES for dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene) is Cc1ccc(-c2cccc3ccccc23)c2cc(C(C)C)[cH-]c12.Cc1ccc(-c2cccc3ccccc23)c2cc(C(C)C)[cH-]c12.Cl[Zr]Cl.[CH2-]C.
What is the InChIKey of dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)?
The InChIKey is OSIRBZBBVNFJSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H21.C2H5.2ClH.Zr/c2*1-15(2)18-13-22-16(3)11-12-21(23(22)14-18)20-10-6-8-17-7-4-5-9-19(17)20;1-2;;;/h2*4-15H,1-3H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene)?
dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene) has a molecular weight of 786.03 g/mol, XLogP of 15.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;ethane;bis(1-(7-methyl-2-propan-2-yl-1H-inden-1-id-4-yl)naphthalene) is sourced from PubChem (CID 87984278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).