CID 87449192

C51H50Cl2F6Zr-2 — CID 87449192

IUPAC—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C15H8F6.C5H5.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-2-4-5-3-1;;;/h11-17H,1-10H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyNYSJWRRKOLDQOU-UHFFFAOYSA-L
MW939.08 g/mol
LogP9.31
Rot. Bonds2

About CID 87449192

CID 87449192 (PubChem CID 87449192) has the molecular formula C51H50Cl2F6Zr-2 and a molecular weight of 939.08 g/mol.

Molecular Properties

Compound NameCID 87449192
PubChem CID87449192
Molecular FormulaC51H50Cl2F6Zr-2
Molecular Weight939.08 g/mol
Exact Mass936.23
IUPAC Name—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C15H8F6.C5H5.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-2-4-5-3-1;;;/h11-17H,1-10H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyNYSJWRRKOLDQOU-UHFFFAOYSA-L
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.08
LogP ≤ 59.31
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 87449189
CID 87449189
CID 87448795
CID 87448795
cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
CID 87102277
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dihydrochloride
CID 87161655
CID 87448740
CID 87448740
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide
CID 87668590
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87102734
CID 87448524
CID 87448524
CID 87772501
CID 87772501
bis(3-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 87161721
cyclopenta-1,3-diene;dinaphthalen-2-ylmethylidenezirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
CID 87446714
CID 87448966
CID 87448966

Frequently Asked Questions

What is the IUPAC name of CID 87449192?
The IUPAC name of CID 87449192 (CID 87449192) is not available.
What is the SMILES notation for CID 87449192?
The canonical SMILES for CID 87449192 is CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of CID 87449192?
The InChIKey is NYSJWRRKOLDQOU-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C15H8F6.C5H5.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-2-4-5-3-1;;;/h11-17H,1-10H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87449192?
CID 87449192 has a molecular weight of 939.08 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449192 is sourced from PubChem (CID 87449192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).