CID 87448324

C41H44Cl2Zr-2 — CID 87448324

IUPAC—
SMILESCC(=[Zr+2])c1ccc(C)cc1.CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C9H10.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;1-3-9-6-4-8(2)5-7-9;1-2-4-5-3-1;;;/h7-8,11-15H,9-10H2,1-6H3;4-7H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCYOPUDFRRGBBJF-UHFFFAOYSA-L
MW698.93 g/mol
LogP5.28
Rot. Bonds1

About CID 87448324

CID 87448324 (PubChem CID 87448324) has the molecular formula C41H44Cl2Zr-2 and a molecular weight of 698.93 g/mol.

Molecular Properties

Compound NameCID 87448324
PubChem CID87448324
Molecular FormulaC41H44Cl2Zr-2
Molecular Weight698.93 g/mol
Exact Mass696.19
IUPAC Name—
SMILESCC(=[Zr+2])c1ccc(C)cc1.CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C9H10.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;1-3-9-6-4-8(2)5-7-9;1-2-4-5-3-1;;;/h7-8,11-15H,9-10H2,1-6H3;4-7H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCYOPUDFRRGBBJF-UHFFFAOYSA-L
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 55.28
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 87448324?
The IUPAC name of CID 87448324 (CID 87448324) is not available.
What is the SMILES notation for CID 87448324?
The canonical SMILES for CID 87448324 is CC(=[Zr+2])c1ccc(C)cc1.CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of CID 87448324?
The InChIKey is CYOPUDFRRGBBJF-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C9H10.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;1-3-9-6-4-8(2)5-7-9;1-2-4-5-3-1;;;/h7-8,11-15H,9-10H2,1-6H3;4-7H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87448324?
CID 87448324 has a molecular weight of 698.93 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448324 is sourced from PubChem (CID 87448324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).