CID 172792555

C50H54Cl4Zr-2 — CID 172792555

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C(C)(C)C)c(C)[cH-]1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25.C11H17.2C7H5Cl.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;1-8-6-9(2)10(7-8)11(3,4)5;2*1-6-2-4-7(8)5-3-6;;;/h8-12H,7H2,1-6H3;6-7H,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeyRWHKYMITJLWAJR-UHFFFAOYSA-N
MW888.02 g/mol
LogP14.69
Rot. Bonds2

About CID 172792555

CID 172792555 (PubChem CID 172792555) has the molecular formula C50H54Cl4Zr-2 and a molecular weight of 888.02 g/mol.

Molecular Properties

Compound NameCID 172792555
PubChem CID172792555
Molecular FormulaC50H54Cl4Zr-2
Molecular Weight888.02 g/mol
Exact Mass884.20
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C(C)(C)C)c(C)[cH-]1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25.C11H17.2C7H5Cl.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;1-8-6-9(2)10(7-8)11(3,4)5;2*1-6-2-4-7(8)5-3-6;;;/h8-12H,7H2,1-6H3;6-7H,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeyRWHKYMITJLWAJR-UHFFFAOYSA-N
XLogP14.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.02
LogP ≤ 514.69
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 172792555?
The IUPAC name of CID 172792555 (CID 172792555) is not available.
What is the SMILES notation for CID 172792555?
The canonical SMILES for CID 172792555 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C(C)(C)C)c(C)[cH-]1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of CID 172792555?
The InChIKey is RWHKYMITJLWAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25.C11H17.2C7H5Cl.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;1-8-6-9(2)10(7-8)11(3,4)5;2*1-6-2-4-7(8)5-3-6;;;/h8-12H,7H2,1-6H3;6-7H,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;.
What are the key properties of CID 172792555?
CID 172792555 has a molecular weight of 888.02 g/mol, XLogP of 14.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172792555 is sourced from PubChem (CID 172792555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).