CID 87448524

C45H42Cl4Zr-2 — CID 87448524

IUPAC—
SMILESCC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C13H8Cl2.C5H5.2ClH.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h7-8,11-15H,9-10H2,1-6H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWABCRCPCNWOUFL-UHFFFAOYSA-L
MW815.87 g/mol
LogP7.30
Rot. Bonds2

About CID 87448524

CID 87448524 (PubChem CID 87448524) has the molecular formula C45H42Cl4Zr-2 and a molecular weight of 815.87 g/mol.

Molecular Properties

Compound NameCID 87448524
PubChem CID87448524
Molecular FormulaC45H42Cl4Zr-2
Molecular Weight815.87 g/mol
Exact Mass812.11
IUPAC Name—
SMILESCC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C13H8Cl2.C5H5.2ClH.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h7-8,11-15H,9-10H2,1-6H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWABCRCPCNWOUFL-UHFFFAOYSA-L
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.87
LogP ≤ 57.30
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 87448524?
The IUPAC name of CID 87448524 (CID 87448524) is not available.
What is the SMILES notation for CID 87448524?
The canonical SMILES for CID 87448524 is CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of CID 87448524?
The InChIKey is WABCRCPCNWOUFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C13H8Cl2.C5H5.2ClH.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h7-8,11-15H,9-10H2,1-6H3;1-6,8-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87448524?
CID 87448524 has a molecular weight of 815.87 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448524 is sourced from PubChem (CID 87448524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).