CID 172998719

C35H35Cl2SiZr — CID 172998719

IUPAC—
SMILESCCC1=Cc2c(-c3c(C)cc(C)cc3C)cccc2C1c1cccc2c1[cH-]c1ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C33H29.C2H6Si.2ClH.Zr/c1-5-23-18-31-27(32-21(3)16-20(2)17-22(32)4)13-9-15-29(31)33(23)28-14-8-12-26-25-11-7-6-10-24(25)19-30(26)28;1-3-2;;;/h6-19,33H,5H2,1-4H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyOTJVQJFJNXPDHA-UHFFFAOYSA-L
MW645.88 g/mol
LogP4.04
Rot. Bonds3

About CID 172998719

CID 172998719 (PubChem CID 172998719) has the molecular formula C35H35Cl2SiZr and a molecular weight of 645.88 g/mol.

Molecular Properties

Compound NameCID 172998719
PubChem CID172998719
Molecular FormulaC35H35Cl2SiZr
Molecular Weight645.88 g/mol
Exact Mass643.09
IUPAC Name—
SMILESCCC1=Cc2c(-c3c(C)cc(C)cc3C)cccc2C1c1cccc2c1[cH-]c1ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C33H29.C2H6Si.2ClH.Zr/c1-5-23-18-31-27(32-21(3)16-20(2)17-22(32)4)13-9-15-29(31)33(23)28-14-8-12-26-25-11-7-6-10-24(25)19-30(26)28;1-3-2;;;/h6-19,33H,5H2,1-4H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyOTJVQJFJNXPDHA-UHFFFAOYSA-L
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.88
LogP ≤ 54.04
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 172998719?
The IUPAC name of CID 172998719 (CID 172998719) is not available.
What is the SMILES notation for CID 172998719?
The canonical SMILES for CID 172998719 is CCC1=Cc2c(-c3c(C)cc(C)cc3C)cccc2C1c1cccc2c1[cH-]c1ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 172998719?
The InChIKey is OTJVQJFJNXPDHA-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H29.C2H6Si.2ClH.Zr/c1-5-23-18-31-27(32-21(3)16-20(2)17-22(32)4)13-9-15-29(31)33(23)28-14-8-12-26-25-11-7-6-10-24(25)19-30(26)28;1-3-2;;;/h6-19,33H,5H2,1-4H3;1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 172998719?
CID 172998719 has a molecular weight of 645.88 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998719 is sourced from PubChem (CID 172998719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).