CID 172998907

C39H45Cl2SiZr — CID 172998907

IUPAC—
SMILESCCCC1=Cc2c(ccc3ccccc23)C1c1c(C(C)(C)C)ccc2c1[cH-]c1cc(C(C)(C)C)ccc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C37H39.C2H6Si.2ClH.Zr/c1-8-11-24-21-31-27-13-10-9-12-23(27)14-16-30(31)34(24)35-32-22-25-20-26(36(2,3)4)15-17-28(25)29(32)18-19-33(35)37(5,6)7;1-3-2;;;/h9-10,12-22,34H,8,11H2,1-7H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyLBYMDLBXYIEMGI-UHFFFAOYSA-L
MW704.01 g/mol
LogP5.58
Rot. Bonds3

About CID 172998907

CID 172998907 (PubChem CID 172998907) has the molecular formula C39H45Cl2SiZr and a molecular weight of 704.01 g/mol.

Molecular Properties

Compound NameCID 172998907
PubChem CID172998907
Molecular FormulaC39H45Cl2SiZr
Molecular Weight704.01 g/mol
Exact Mass701.17
IUPAC Name—
SMILESCCCC1=Cc2c(ccc3ccccc23)C1c1c(C(C)(C)C)ccc2c1[cH-]c1cc(C(C)(C)C)ccc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C37H39.C2H6Si.2ClH.Zr/c1-8-11-24-21-31-27-13-10-9-12-23(27)14-16-30(31)34(24)35-32-22-25-20-26(36(2,3)4)15-17-28(25)29(32)18-19-33(35)37(5,6)7;1-3-2;;;/h9-10,12-22,34H,8,11H2,1-7H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyLBYMDLBXYIEMGI-UHFFFAOYSA-L
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.01
LogP ≤ 55.58
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 172998907?
The IUPAC name of CID 172998907 (CID 172998907) is not available.
What is the SMILES notation for CID 172998907?
The canonical SMILES for CID 172998907 is CCCC1=Cc2c(ccc3ccccc23)C1c1c(C(C)(C)C)ccc2c1[cH-]c1cc(C(C)(C)C)ccc12.C[Si]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 172998907?
The InChIKey is LBYMDLBXYIEMGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H39.C2H6Si.2ClH.Zr/c1-8-11-24-21-31-27-13-10-9-12-23(27)14-16-30(31)34(24)35-32-22-25-20-26(36(2,3)4)15-17-28(25)29(32)18-19-33(35)37(5,6)7;1-3-2;;;/h9-10,12-22,34H,8,11H2,1-7H3;1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 172998907?
CID 172998907 has a molecular weight of 704.01 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998907 is sourced from PubChem (CID 172998907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).