(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C41H51Cl3Zr-2 — CID 87932019

IUPAC(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.Clc1ccc(C=[Zr+2])cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C29H41.C7H5Cl.C5H5.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-6-2-4-7(8)5-3-6;1-2-4-5-3-1;;;/h14,16-17H,13H2,1-12H3;1-5H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGJWQIHKLBSJDCI-UHFFFAOYSA-L
MW741.44 g/mol
LogP5.60
Rot. Bonds1

About (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87932019) has the molecular formula C41H51Cl3Zr-2 and a molecular weight of 741.44 g/mol. Its IUPAC name is (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Name(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID87932019
Molecular FormulaC41H51Cl3Zr-2
Molecular Weight741.44 g/mol
Exact Mass738.21
IUPAC Name(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.Clc1ccc(C=[Zr+2])cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C29H41.C7H5Cl.C5H5.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-6-2-4-7(8)5-3-6;1-2-4-5-3-1;;;/h14,16-17H,13H2,1-12H3;1-5H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGJWQIHKLBSJDCI-UHFFFAOYSA-L
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.44
LogP ≤ 55.60
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 (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87932019) is (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.Clc1ccc(C=[Zr+2])cc1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is GJWQIHKLBSJDCI-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C7H5Cl.C5H5.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-6-2-4-7(8)5-3-6;1-2-4-5-3-1;;;/h14,16-17H,13H2,1-12H3;1-5H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 741.44 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87932019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).