dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene

C23H23Cl2Zr- — CID 87978672

IUPACdichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene
SMILESCc1ccc([CH-]c2ccc(C)c3c2C(C)C=C3)c2c1C=CC2C.Cl[Zr]Cl
InChIInChI=1S/C23H23.2ClH.Zr/c1-14-5-9-18(22-16(3)7-11-20(14)22)13-19-10-6-15(2)21-12-8-17(4)23(19)21;;;/h5-13,16-17H,1-4H3;2*1H;/q-1;;;+2/p-2
InChIKeyMNYFTPSQCDQNCW-UHFFFAOYSA-L
MW461.57 g/mol
LogP7.54
Rot. Bonds2

About dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene

dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene (PubChem CID 87978672) has the molecular formula C23H23Cl2Zr- and a molecular weight of 461.57 g/mol. Its IUPAC name is dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene.

Molecular Properties

Compound Namedichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene
PubChem CID87978672
Molecular FormulaC23H23Cl2Zr-
Molecular Weight461.57 g/mol
Exact Mass459.02
IUPAC Namedichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene
SMILESCc1ccc([CH-]c2ccc(C)c3c2C(C)C=C3)c2c1C=CC2C.Cl[Zr]Cl
InChIInChI=1S/C23H23.2ClH.Zr/c1-14-5-9-18(22-16(3)7-11-20(14)22)13-19-10-6-15(2)21-12-8-17(4)23(19)21;;;/h5-13,16-17H,1-4H3;2*1H;/q-1;;;+2/p-2
InChIKeyMNYFTPSQCDQNCW-UHFFFAOYSA-L
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 57.54
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 dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene?
The IUPAC name of dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene (CID 87978672) is dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene.
What is the SMILES notation for dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene?
The canonical SMILES for dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene is Cc1ccc([CH-]c2ccc(C)c3c2C(C)C=C3)c2c1C=CC2C.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene?
The InChIKey is MNYFTPSQCDQNCW-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H23.2ClH.Zr/c1-14-5-9-18(22-16(3)7-11-20(14)22)13-19-10-6-15(2)21-12-8-17(4)23(19)21;;;/h5-13,16-17H,1-4H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene?
dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene has a molecular weight of 461.57 g/mol, XLogP of 7.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;7-[(3,7-dimethyl-3H-inden-4-yl)methyl]-1,4-dimethyl-1H-indene is sourced from PubChem (CID 87978672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).