CID 87465004

C50H52Cl4Zr-4 — CID 87465004

IUPAC—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C11H17.2C7H5Cl.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;1-8-6-9(2)10(7-8)11(3,4)5;2*1-6-2-4-7(8)5-3-6;;;/h7-13H,1-6H3;7-8H,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2
InChIKeyFOTKAQZNHHIGRQ-UHFFFAOYSA-L
MW886.00 g/mol
LogP8.54
Rot. Bonds2

About CID 87465004

CID 87465004 (PubChem CID 87465004) has the molecular formula C50H52Cl4Zr-4 and a molecular weight of 886.00 g/mol.

Molecular Properties

Compound NameCID 87465004
PubChem CID87465004
Molecular FormulaC50H52Cl4Zr-4
Molecular Weight886.00 g/mol
Exact Mass882.19
IUPAC Name—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C11H17.2C7H5Cl.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;1-8-6-9(2)10(7-8)11(3,4)5;2*1-6-2-4-7(8)5-3-6;;;/h7-13H,1-6H3;7-8H,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2
InChIKeyFOTKAQZNHHIGRQ-UHFFFAOYSA-L
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.00
LogP ≤ 58.54
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 87465004?
The IUPAC name of CID 87465004 (CID 87465004) is not available.
What is the SMILES notation for CID 87465004?
The canonical SMILES for CID 87465004 is CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of CID 87465004?
The InChIKey is FOTKAQZNHHIGRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C11H17.2C7H5Cl.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;1-8-6-9(2)10(7-8)11(3,4)5;2*1-6-2-4-7(8)5-3-6;;;/h7-13H,1-6H3;7-8H,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2.
What are the key properties of CID 87465004?
CID 87465004 has a molecular weight of 886.00 g/mol, XLogP of 8.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87465004 is sourced from PubChem (CID 87465004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).