CID 173229532

C45H38Cl2SiZr — CID 173229532

IUPAC—
SMILESCC(C)c1cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(C)C)c1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C33H31.C12H7Si.2ClH.Zr/c1-22(2)27-18-28(23(3)4)20-30(19-27)33-31(25-13-9-6-10-14-25)16-15-26-17-29(21-32(26)33)24-11-7-5-8-12-24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-23H,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWEVKHRWVXFOFBK-UHFFFAOYSA-L
MW769.02 g/mol
LogP4.93
Rot. Bonds5

About CID 173229532

CID 173229532 (PubChem CID 173229532) has the molecular formula C45H38Cl2SiZr and a molecular weight of 769.02 g/mol.

Molecular Properties

Compound NameCID 173229532
PubChem CID173229532
Molecular FormulaC45H38Cl2SiZr
Molecular Weight769.02 g/mol
Exact Mass766.12
IUPAC Name—
SMILESCC(C)c1cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(C)C)c1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C33H31.C12H7Si.2ClH.Zr/c1-22(2)27-18-28(23(3)4)20-30(19-27)33-31(25-13-9-6-10-14-25)16-15-26-17-29(21-32(26)33)24-11-7-5-8-12-24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-23H,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWEVKHRWVXFOFBK-UHFFFAOYSA-L
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.02
LogP ≤ 54.93
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 173229532?
The IUPAC name of CID 173229532 (CID 173229532) is not available.
What is the SMILES notation for CID 173229532?
The canonical SMILES for CID 173229532 is CC(C)c1cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(C)C)c1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173229532?
The InChIKey is WEVKHRWVXFOFBK-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H31.C12H7Si.2ClH.Zr/c1-22(2)27-18-28(23(3)4)20-30(19-27)33-31(25-13-9-6-10-14-25)16-15-26-17-29(21-32(26)33)24-11-7-5-8-12-24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-23H,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 173229532?
CID 173229532 has a molecular weight of 769.02 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173229532 is sourced from PubChem (CID 173229532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).