CID 157226049

C49H46Cl2F6Zr-2 — CID 157226049

IUPAC—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.Cc1c[cH-]c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C15H8F6.C7H9.2ClH.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;1-6-3-4-7(2)5-6;;;/h7-9,12-15H,10-11H2,1-6H3;1-8H;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXIPDGYFEAWUUNJ-UHFFFAOYSA-L
MW911.02 g/mol
LogP8.11
Rot. Bonds2

About CID 157226049

CID 157226049 (PubChem CID 157226049) has the molecular formula C49H46Cl2F6Zr-2 and a molecular weight of 911.02 g/mol.

Molecular Properties

Compound NameCID 157226049
PubChem CID157226049
Molecular FormulaC49H46Cl2F6Zr-2
Molecular Weight911.02 g/mol
Exact Mass908.19
IUPAC Name—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.Cc1c[cH-]c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C15H8F6.C7H9.2ClH.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;1-6-3-4-7(2)5-6;;;/h7-9,12-15H,10-11H2,1-6H3;1-8H;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXIPDGYFEAWUUNJ-UHFFFAOYSA-L
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.02
LogP ≤ 58.11
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 157226049?
The IUPAC name of CID 157226049 (CID 157226049) is not available.
What is the SMILES notation for CID 157226049?
The canonical SMILES for CID 157226049 is CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.Cc1c[cH-]c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of CID 157226049?
The InChIKey is XIPDGYFEAWUUNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C15H8F6.C7H9.2ClH.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;1-6-3-4-7(2)5-6;;;/h7-9,12-15H,10-11H2,1-6H3;1-8H;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 157226049?
CID 157226049 has a molecular weight of 911.02 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157226049 is sourced from PubChem (CID 157226049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).