CID 172794836

C41H56Cl2Zr-2 — CID 172794836

IUPAC—
SMILESC=[Zr+2].C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc(C(C)(C)C)c(C)[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C11H17.CH2.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-8-6-9(2)10(7-8)11(3,4)5;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;6-7H,1-5H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQNXQHIJPJHQMHE-UHFFFAOYSA-L
MW711.03 g/mol
LogP5.26
Rot. Bonds

About CID 172794836

CID 172794836 (PubChem CID 172794836) has the molecular formula C41H56Cl2Zr-2 and a molecular weight of 711.03 g/mol.

Molecular Properties

Compound NameCID 172794836
PubChem CID172794836
Molecular FormulaC41H56Cl2Zr-2
Molecular Weight711.03 g/mol
Exact Mass708.28
IUPAC Name—
SMILESC=[Zr+2].C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc(C(C)(C)C)c(C)[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C11H17.CH2.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-8-6-9(2)10(7-8)11(3,4)5;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;6-7H,1-5H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQNXQHIJPJHQMHE-UHFFFAOYSA-L
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.03
LogP ≤ 55.26
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 172794836?
The IUPAC name of CID 172794836 (CID 172794836) is not available.
What is the SMILES notation for CID 172794836?
The canonical SMILES for CID 172794836 is C=[Zr+2].C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc(C(C)(C)C)c(C)[cH-]1.[Cl-].[Cl-].
What is the InChIKey of CID 172794836?
The InChIKey is QNXQHIJPJHQMHE-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C11H17.CH2.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-8-6-9(2)10(7-8)11(3,4)5;;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;6-7H,1-5H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 172794836?
CID 172794836 has a molecular weight of 711.03 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172794836 is sourced from PubChem (CID 172794836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).