CID 162121290

C49H46Cl2F6Zr-2 — CID 162121290

IUPAC—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.Cc1c[cH-]c(C)c1.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[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)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-6-3-4-7(2)5-6;;;/h7-9,12-15H,10-11H2,1-6H3;1-6,8-9H;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGMNKKCWTMBKDFW-UHFFFAOYSA-L
MW911.02 g/mol
LogP8.11
Rot. Bonds2

About CID 162121290

CID 162121290 (PubChem CID 162121290) has the molecular formula C49H46Cl2F6Zr-2 and a molecular weight of 911.02 g/mol.

Molecular Properties

Compound NameCID 162121290
PubChem CID162121290
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)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[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)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-6-3-4-7(2)5-6;;;/h7-9,12-15H,10-11H2,1-6H3;1-6,8-9H;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGMNKKCWTMBKDFW-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 162121290?
The IUPAC name of CID 162121290 (CID 162121290) is not available.
What is the SMILES notation for CID 162121290?
The canonical SMILES for CID 162121290 is CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.Cc1c[cH-]c(C)c1.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].
What is the InChIKey of CID 162121290?
The InChIKey is GMNKKCWTMBKDFW-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)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-6-3-4-7(2)5-6;;;/h7-9,12-15H,10-11H2,1-6H3;1-6,8-9H;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 162121290?
CID 162121290 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 162121290 is sourced from PubChem (CID 162121290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).