CID 172856444

C40H50Cl2Zr — CID 172856444

IUPAC—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC(C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C31H37.C9H13.2ClH.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;1-9(2,3)8-6-4-5-7-8;;;/h12-16H,11H2,1-10H3;4-7H,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGFBQFXSYJDFLOR-UHFFFAOYSA-L
MW692.97 g/mol
LogP5.21
Rot. Bonds

About CID 172856444

CID 172856444 (PubChem CID 172856444) has the molecular formula C40H50Cl2Zr and a molecular weight of 692.97 g/mol.

Molecular Properties

Compound NameCID 172856444
PubChem CID172856444
Molecular FormulaC40H50Cl2Zr
Molecular Weight692.97 g/mol
Exact Mass690.23
IUPAC Name—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC(C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C31H37.C9H13.2ClH.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;1-9(2,3)8-6-4-5-7-8;;;/h12-16H,11H2,1-10H3;4-7H,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGFBQFXSYJDFLOR-UHFFFAOYSA-L
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 55.21
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 172856444?
The IUPAC name of CID 172856444 (CID 172856444) is not available.
What is the SMILES notation for CID 172856444?
The canonical SMILES for CID 172856444 is CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC(C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 172856444?
The InChIKey is GFBQFXSYJDFLOR-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C9H13.2ClH.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;1-9(2,3)8-6-4-5-7-8;;;/h12-16H,11H2,1-10H3;4-7H,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 172856444?
CID 172856444 has a molecular weight of 692.97 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172856444 is sourced from PubChem (CID 172856444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).