CID 87215352

C53H60Cl2Zr-2 — CID 87215352

IUPAC—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C15H14.C13H21.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h7-13H,1-6H3;3-10H,1-2H3;9-11H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJYMDGTCABMHXBO-UHFFFAOYSA-L
MW859.19 g/mol
LogP8.67
Rot. Bonds5

About CID 87215352

CID 87215352 (PubChem CID 87215352) has the molecular formula C53H60Cl2Zr-2 and a molecular weight of 859.19 g/mol.

Molecular Properties

Compound NameCID 87215352
PubChem CID87215352
Molecular FormulaC53H60Cl2Zr-2
Molecular Weight859.19 g/mol
Exact Mass856.31
IUPAC Name—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C15H14.C13H21.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h7-13H,1-6H3;3-10H,1-2H3;9-11H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJYMDGTCABMHXBO-UHFFFAOYSA-L
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.19
LogP ≤ 58.67
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 87215352?
The IUPAC name of CID 87215352 (CID 87215352) is not available.
What is the SMILES notation for CID 87215352?
The canonical SMILES for CID 87215352 is CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of CID 87215352?
The InChIKey is JYMDGTCABMHXBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C15H14.C13H21.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h7-13H,1-6H3;3-10H,1-2H3;9-11H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87215352?
CID 87215352 has a molecular weight of 859.19 g/mol, XLogP of 8.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87215352 is sourced from PubChem (CID 87215352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).