bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride

C72H76Cl4Zr2 — CID 161372658

IUPACbis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride
SMILESCc1[c-]c2c(cc1)-c1ccccc1C2.Cc1[c-]c2c(cc1)-c1ccccc1C2.Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4].[Zr+4]
InChIInChI=1S/2C22H27.2C14H11.4ClH.2Zr/c2*1-14-10-18(22(5,6)7)13-16-11-15-12-17(21(2,3)4)8-9-19(15)20(14)16;2*1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;;;;;;/h2*8-10,12H,11H2,1-7H3;2*2-7H,9H2,1H3;4*1H;;/q4*-1;;;;;2*+4/p-4
InChIKeyDAWCITAPIZGQJP-UHFFFAOYSA-J
MW1265.66 g/mol
LogP6.67
Rot. Bonds

About bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride

bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride (PubChem CID 161372658) has the molecular formula C72H76Cl4Zr2 and a molecular weight of 1265.66 g/mol. Its IUPAC name is bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride.

Molecular Properties

Compound Namebis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride
PubChem CID161372658
Molecular FormulaC72H76Cl4Zr2
Molecular Weight1265.66 g/mol
Exact Mass1260.28
IUPAC Namebis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride
SMILESCc1[c-]c2c(cc1)-c1ccccc1C2.Cc1[c-]c2c(cc1)-c1ccccc1C2.Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4].[Zr+4]
InChIInChI=1S/2C22H27.2C14H11.4ClH.2Zr/c2*1-14-10-18(22(5,6)7)13-16-11-15-12-17(21(2,3)4)8-9-19(15)20(14)16;2*1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;;;;;;/h2*8-10,12H,11H2,1-7H3;2*2-7H,9H2,1H3;4*1H;;/q4*-1;;;;;2*+4/p-4
InChIKeyDAWCITAPIZGQJP-UHFFFAOYSA-J
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.66
LogP ≤ 56.67
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

bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);dichlorozirconium(2+)
CID 87824831
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
CID 159501718
tetrakis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride
CID 18469369
bis(2-methyl-1,9-dihydrofluoren-1-ide);titanium(4+);dichloride
CID 87200949
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;ethene;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 160540269
methanol;2-methyl-1,9-dihydrofluoren-1-ide;titanium
CID 174331013
2-methyl-1,9-dihydrofluoren-1-ide;trichlorotitanium(1+)
CID 87704393
dichlorozirconium(2+);bis(2-methyl-1,9-dihydrofluoren-1-ide)
CID 87824196
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 160838199
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethyl-2,4-diphenylpentan-3-ylidene)zirconium(2+);dichloride
CID 162198144
cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
CID 162028955
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
CID 172714305

Frequently Asked Questions

What is the IUPAC name of bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride?
The IUPAC name of bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride (CID 161372658) is bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride.
What is the SMILES notation for bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride?
The canonical SMILES for bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride is Cc1[c-]c2c(cc1)-c1ccccc1C2.Cc1[c-]c2c(cc1)-c1ccccc1C2.Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.Cc1cc(C(C)(C)C)[c-]c2c1-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4].[Zr+4].
What is the InChIKey of bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride?
The InChIKey is DAWCITAPIZGQJP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C22H27.2C14H11.4ClH.2Zr/c2*1-14-10-18(22(5,6)7)13-16-11-15-12-17(21(2,3)4)8-9-19(15)20(14)16;2*1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;;;;;;/h2*8-10,12H,11H2,1-7H3;2*2-7H,9H2,1H3;4*1H;;/q4*-1;;;;;2*+4/p-4.
What are the key properties of bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride?
bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride has a molecular weight of 1265.66 g/mol, XLogP of 6.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride is sourced from PubChem (CID 161372658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).