CID 159706121

C53H54Cl2F6Zr-2 — CID 159706121

IUPAC—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CCc1cc(C(C)(C)C)c[cH-]1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C15H8F6.C11H17.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-9,12-15H,10-11H2,1-6H3;1-8H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyRGBKOBUZRNSQMG-UHFFFAOYSA-L
MW967.13 g/mol
LogP9.35
Rot. Bonds3

About CID 159706121

CID 159706121 (PubChem CID 159706121) has the molecular formula C53H54Cl2F6Zr-2 and a molecular weight of 967.13 g/mol.

Molecular Properties

Compound NameCID 159706121
PubChem CID159706121
Molecular FormulaC53H54Cl2F6Zr-2
Molecular Weight967.13 g/mol
Exact Mass964.26
IUPAC Name—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CCc1cc(C(C)(C)C)c[cH-]1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C15H8F6.C11H17.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-9,12-15H,10-11H2,1-6H3;1-8H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyRGBKOBUZRNSQMG-UHFFFAOYSA-L
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.13
LogP ≤ 59.35
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 159483922
bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157482325
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 131728641
CID 87447858
CID 87447858
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
CID 162108390
CID 160743741
CID 160743741
CID 87449514
CID 87449514

Frequently Asked Questions

What is the IUPAC name of CID 159706121?
The IUPAC name of CID 159706121 (CID 159706121) is not available.
What is the SMILES notation for CID 159706121?
The canonical SMILES for CID 159706121 is CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CCc1cc(C(C)(C)C)c[cH-]1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of CID 159706121?
The InChIKey is RGBKOBUZRNSQMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C15H8F6.C11H17.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-9,12-15H,10-11H2,1-6H3;1-8H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 159706121?
CID 159706121 has a molecular weight of 967.13 g/mol, XLogP of 9.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159706121 is sourced from PubChem (CID 159706121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).