CID 160733022

C41H56Cl2Zr-2 — CID 160733022

IUPAC—
SMILESCC(C)(C)c1cc[cH-]c1.CC(C)=[Zr+2].C[C-]1C2=C3Cc4ccccc4C3=C3C=CC(C)C(C)C3(C)C2(C)C(C)C(C)C1C.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C9H13.C3H6.2ClH.Zr/c1-16-13-14-25-26-23-12-10-9-11-22(23)15-24(26)27-19(4)17(2)18(3)21(6)29(27,8)28(25,7)20(16)5;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h9-14,16-18,20-21H,15H2,1-8H3;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySMXIMFIVZDENCZ-UHFFFAOYSA-L
MW711.03 g/mol
LogP5.13
Rot. Bonds

About CID 160733022

CID 160733022 (PubChem CID 160733022) has the molecular formula C41H56Cl2Zr-2 and a molecular weight of 711.03 g/mol.

Molecular Properties

Compound NameCID 160733022
PubChem CID160733022
Molecular FormulaC41H56Cl2Zr-2
Molecular Weight711.03 g/mol
Exact Mass708.28
IUPAC Name—
SMILESCC(C)(C)c1cc[cH-]c1.CC(C)=[Zr+2].C[C-]1C2=C3Cc4ccccc4C3=C3C=CC(C)C(C)C3(C)C2(C)C(C)C(C)C1C.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C9H13.C3H6.2ClH.Zr/c1-16-13-14-25-26-23-12-10-9-11-22(23)15-24(26)27-19(4)17(2)18(3)21(6)29(27,8)28(25,7)20(16)5;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h9-14,16-18,20-21H,15H2,1-8H3;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySMXIMFIVZDENCZ-UHFFFAOYSA-L
XLogP5.13
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 ≤ 55.13
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 160733022?
The IUPAC name of CID 160733022 (CID 160733022) is not available.
What is the SMILES notation for CID 160733022?
The canonical SMILES for CID 160733022 is CC(C)(C)c1cc[cH-]c1.CC(C)=[Zr+2].C[C-]1C2=C3Cc4ccccc4C3=C3C=CC(C)C(C)C3(C)C2(C)C(C)C(C)C1C.[Cl-].[Cl-].
What is the InChIKey of CID 160733022?
The InChIKey is SMXIMFIVZDENCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C9H13.C3H6.2ClH.Zr/c1-16-13-14-25-26-23-12-10-9-11-22(23)15-24(26)27-19(4)17(2)18(3)21(6)29(27,8)28(25,7)20(16)5;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h9-14,16-18,20-21H,15H2,1-8H3;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 160733022?
CID 160733022 has a molecular weight of 711.03 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160733022 is sourced from PubChem (CID 160733022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).