CID 172820994

C46H46Cl4Zr-2 — CID 172820994

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1c[cH-]c(C)c1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25.2C7H5Cl.C7H9.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;2*1-6-2-4-7(8)5-3-6;1-6-3-4-7(2)5-6;;;/h8-12H,7H2,1-6H3;2*1-5H;3-5H,1-2H3;2*1H;/q-1;;;-1;;;
InChIKeyHRRMZJGHGVIUMU-UHFFFAOYSA-N
MW831.91 g/mol
LogP13.39
Rot. Bonds2

About CID 172820994

CID 172820994 (PubChem CID 172820994) has the molecular formula C46H46Cl4Zr-2 and a molecular weight of 831.91 g/mol.

Molecular Properties

Compound NameCID 172820994
PubChem CID172820994
Molecular FormulaC46H46Cl4Zr-2
Molecular Weight831.91 g/mol
Exact Mass828.14
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1c[cH-]c(C)c1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25.2C7H5Cl.C7H9.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;2*1-6-2-4-7(8)5-3-6;1-6-3-4-7(2)5-6;;;/h8-12H,7H2,1-6H3;2*1-5H;3-5H,1-2H3;2*1H;/q-1;;;-1;;;
InChIKeyHRRMZJGHGVIUMU-UHFFFAOYSA-N
XLogP13.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.91
LogP ≤ 513.39
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 172820994?
The IUPAC name of CID 172820994 (CID 172820994) is not available.
What is the SMILES notation for CID 172820994?
The canonical SMILES for CID 172820994 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1c[cH-]c(C)c1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of CID 172820994?
The InChIKey is HRRMZJGHGVIUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25.2C7H5Cl.C7H9.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;2*1-6-2-4-7(8)5-3-6;1-6-3-4-7(2)5-6;;;/h8-12H,7H2,1-6H3;2*1-5H;3-5H,1-2H3;2*1H;/q-1;;;-1;;;.
What are the key properties of CID 172820994?
CID 172820994 has a molecular weight of 831.91 g/mol, XLogP of 13.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172820994 is sourced from PubChem (CID 172820994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).