CID 173230094

C43H50Cl2SiZr — CID 173230094

IUPAC—
SMILESCCCCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)C)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C31H43.C12H7Si.2ClH.Zr/c1-11-12-13-21-16-22-14-15-27(31(8,9)10)28(26(22)17-21)23-18-24(29(2,3)4)20-25(19-23)30(5,6)7;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h14-20H,11-13H2,1-10H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeySDOMOICONIXEQB-UHFFFAOYSA-L
MW757.09 g/mol
LogP4.59
Rot. Bonds4

About CID 173230094

CID 173230094 (PubChem CID 173230094) has the molecular formula C43H50Cl2SiZr and a molecular weight of 757.09 g/mol.

Molecular Properties

Compound NameCID 173230094
PubChem CID173230094
Molecular FormulaC43H50Cl2SiZr
Molecular Weight757.09 g/mol
Exact Mass754.21
IUPAC Name—
SMILESCCCCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)C)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C31H43.C12H7Si.2ClH.Zr/c1-11-12-13-21-16-22-14-15-27(31(8,9)10)28(26(22)17-21)23-18-24(29(2,3)4)20-25(19-23)30(5,6)7;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h14-20H,11-13H2,1-10H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeySDOMOICONIXEQB-UHFFFAOYSA-L
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.09
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173230094?
The IUPAC name of CID 173230094 (CID 173230094) is not available.
What is the SMILES notation for CID 173230094?
The canonical SMILES for CID 173230094 is CCCCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)C)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173230094?
The InChIKey is SDOMOICONIXEQB-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H43.C12H7Si.2ClH.Zr/c1-11-12-13-21-16-22-14-15-27(31(8,9)10)28(26(22)17-21)23-18-24(29(2,3)4)20-25(19-23)30(5,6)7;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h14-20H,11-13H2,1-10H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 173230094?
CID 173230094 has a molecular weight of 757.09 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173230094 is sourced from PubChem (CID 173230094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).