CID 87101548

C39H27Cl3Zr-2 — CID 87101548

IUPAC—
SMILESClc1ccc(C(=[Zr+2])c2ccccc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1c3ccccc3c3ccccc3c21
InChIInChI=1S/C21H13.C13H9Cl.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-2-4-5-3-1;;;/h1-13H;1-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZFNCQRCNKLLLHC-UHFFFAOYSA-L
MW693.23 g/mol
LogP4.79
Rot. Bonds2

About CID 87101548

CID 87101548 (PubChem CID 87101548) has the molecular formula C39H27Cl3Zr-2 and a molecular weight of 693.23 g/mol.

Molecular Properties

Compound NameCID 87101548
PubChem CID87101548
Molecular FormulaC39H27Cl3Zr-2
Molecular Weight693.23 g/mol
Exact Mass690.02
IUPAC Name—
SMILESClc1ccc(C(=[Zr+2])c2ccccc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1c3ccccc3c3ccccc3c21
InChIInChI=1S/C21H13.C13H9Cl.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-2-4-5-3-1;;;/h1-13H;1-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZFNCQRCNKLLLHC-UHFFFAOYSA-L
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.23
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87101548?
The IUPAC name of CID 87101548 (CID 87101548) is not available.
What is the SMILES notation for CID 87101548?
The canonical SMILES for CID 87101548 is Clc1ccc(C(=[Zr+2])c2ccccc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1c3ccccc3c3ccccc3c21.
What is the InChIKey of CID 87101548?
The InChIKey is ZFNCQRCNKLLLHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H13.C13H9Cl.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-2-4-5-3-1;;;/h1-13H;1-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87101548?
CID 87101548 has a molecular weight of 693.23 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87101548 is sourced from PubChem (CID 87101548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).