CID 157356524

C43H48Cl2Zr-2 — CID 157356524

IUPAC—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C31H37.C7H6.C5H5.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h12-16H,11H2,1-10H3;1-6H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyUDROKBAUDWLDPK-UHFFFAOYSA-L
MW726.99 g/mol
LogP5.30
Rot. Bonds1

About CID 157356524

CID 157356524 (PubChem CID 157356524) has the molecular formula C43H48Cl2Zr-2 and a molecular weight of 726.99 g/mol.

Molecular Properties

Compound NameCID 157356524
PubChem CID157356524
Molecular FormulaC43H48Cl2Zr-2
Molecular Weight726.99 g/mol
Exact Mass724.22
IUPAC Name—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C31H37.C7H6.C5H5.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h12-16H,11H2,1-10H3;1-6H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyUDROKBAUDWLDPK-UHFFFAOYSA-L
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.99
LogP ≤ 55.30
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 157356524?
The IUPAC name of CID 157356524 (CID 157356524) is not available.
What is the SMILES notation for CID 157356524?
The canonical SMILES for CID 157356524 is CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.c1cc[cH-]c1.
What is the InChIKey of CID 157356524?
The InChIKey is UDROKBAUDWLDPK-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C7H6.C5H5.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h12-16H,11H2,1-10H3;1-6H;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 157356524?
CID 157356524 has a molecular weight of 726.99 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157356524 is sourced from PubChem (CID 157356524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).