CID 173178803

C35H37Cl2SiZr-3 — CID 173178803

IUPAC—
SMILESC[CH-]CCCCCCC.[Cl-].[Cl-].[Si].[Zr+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.C9H19.2ClH.Si.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-9-8-6-4-2;;;;/h2*1-9H;3H,4-9H2,1-2H3;2*1H;;/q3*-1;;;;+2/p-2
InChIKeyDENYVKNBGKPHGU-UHFFFAOYSA-L
MW647.90 g/mol
LogP4.62
Rot. Bonds6

About CID 173178803

CID 173178803 (PubChem CID 173178803) has the molecular formula C35H37Cl2SiZr-3 and a molecular weight of 647.90 g/mol.

Molecular Properties

Compound NameCID 173178803
PubChem CID173178803
Molecular FormulaC35H37Cl2SiZr-3
Molecular Weight647.90 g/mol
Exact Mass645.11
IUPAC Name—
SMILESC[CH-]CCCCCCC.[Cl-].[Cl-].[Si].[Zr+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.C9H19.2ClH.Si.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-9-8-6-4-2;;;;/h2*1-9H;3H,4-9H2,1-2H3;2*1H;;/q3*-1;;;;+2/p-2
InChIKeyDENYVKNBGKPHGU-UHFFFAOYSA-L
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.90
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 173178804
CID 173178804
CID 172798514
CID 172798514
ethane;bis(9H-fluoren-9-ide);zirconium(2+)
CID 23215639
undecane
CID 91018991
octane;titanium
CID 174186128
CID 173227870
CID 173227870
CID 173187674
CID 173187674
bromozinc(1+);dodecane
CID 146001615
CID 173472771
CID 173472771
bis(2-butylcyclopenta-1,3-diene);bis(9H-fluoren-9-ide);bis(titanium(2+));dichloride
CID 22672345
heptane;phenanthrene
CID 157482146
CID 173225769
CID 173225769

Frequently Asked Questions

What is the IUPAC name of CID 173178803?
The IUPAC name of CID 173178803 (CID 173178803) is not available.
What is the SMILES notation for CID 173178803?
The canonical SMILES for CID 173178803 is C[CH-]CCCCCCC.[Cl-].[Cl-].[Si].[Zr+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173178803?
The InChIKey is DENYVKNBGKPHGU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.C9H19.2ClH.Si.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-9-8-6-4-2;;;;/h2*1-9H;3H,4-9H2,1-2H3;2*1H;;/q3*-1;;;;+2/p-2.
What are the key properties of CID 173178803?
CID 173178803 has a molecular weight of 647.90 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178803 is sourced from PubChem (CID 173178803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).