CID 87448740

C53H58Cl2F2Zr-2 — CID 87448740

IUPAC—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC(C)(C)C1=CC[C-]=C1.Fc1cccc(C(=[Zr+2])c2cccc(F)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C13H8F2.C9H13.2ClH.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-9(2,3)8-6-4-5-7-8;;;/h11-17H,1-10H3;1-6,8-9H;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyIJCABMMJYHKGBO-UHFFFAOYSA-L
MW895.17 g/mol
LogP8.96
Rot. Bonds2

About CID 87448740

CID 87448740 (PubChem CID 87448740) has the molecular formula C53H58Cl2F2Zr-2 and a molecular weight of 895.17 g/mol.

Molecular Properties

Compound NameCID 87448740
PubChem CID87448740
Molecular FormulaC53H58Cl2F2Zr-2
Molecular Weight895.17 g/mol
Exact Mass892.29
IUPAC Name—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC(C)(C)C1=CC[C-]=C1.Fc1cccc(C(=[Zr+2])c2cccc(F)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C13H8F2.C9H13.2ClH.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-9(2,3)8-6-4-5-7-8;;;/h11-17H,1-10H3;1-6,8-9H;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyIJCABMMJYHKGBO-UHFFFAOYSA-L
XLogP8.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.17
LogP ≤ 58.96
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 CID 87448740?
The IUPAC name of CID 87448740 (CID 87448740) is not available.
What is the SMILES notation for CID 87448740?
The canonical SMILES for CID 87448740 is CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC(C)(C)C1=CC[C-]=C1.Fc1cccc(C(=[Zr+2])c2cccc(F)c2)c1.[Cl-].[Cl-].
What is the InChIKey of CID 87448740?
The InChIKey is IJCABMMJYHKGBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C13H8F2.C9H13.2ClH.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-9(2,3)8-6-4-5-7-8;;;/h11-17H,1-10H3;1-6,8-9H;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87448740?
CID 87448740 has a molecular weight of 895.17 g/mol, XLogP of 8.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448740 is sourced from PubChem (CID 87448740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).