CID 172998931

C41H36Cl2SiZr — CID 172998931

IUPAC—
SMILESCCCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C26H21.C13H9.C2H6Si.2ClH.Zr/c1-2-8-18-15-19-11-7-14-24(25(19)16-18)26-22-12-5-3-9-20(22)17-21-10-4-6-13-23(21)26;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h3-7,9-17H,2,8H2,1H3;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKAUIQODEXLSGLG-UHFFFAOYSA-L
MW718.96 g/mol
LogP12.71
Rot. Bonds3

About CID 172998931

CID 172998931 (PubChem CID 172998931) has the molecular formula C41H36Cl2SiZr and a molecular weight of 718.96 g/mol.

Molecular Properties

Compound NameCID 172998931
PubChem CID172998931
Molecular FormulaC41H36Cl2SiZr
Molecular Weight718.96 g/mol
Exact Mass716.10
IUPAC Name—
SMILESCCCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C26H21.C13H9.C2H6Si.2ClH.Zr/c1-2-8-18-15-19-11-7-14-24(25(19)16-18)26-22-12-5-3-9-20(22)17-21-10-4-6-13-23(21)26;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h3-7,9-17H,2,8H2,1H3;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKAUIQODEXLSGLG-UHFFFAOYSA-L
XLogP12.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.96
LogP ≤ 512.71
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172998931?
The IUPAC name of CID 172998931 (CID 172998931) is not available.
What is the SMILES notation for CID 172998931?
The canonical SMILES for CID 172998931 is CCCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of CID 172998931?
The InChIKey is KAUIQODEXLSGLG-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H21.C13H9.C2H6Si.2ClH.Zr/c1-2-8-18-15-19-11-7-14-24(25(19)16-18)26-22-12-5-3-9-20(22)17-21-10-4-6-13-23(21)26;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h3-7,9-17H,2,8H2,1H3;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172998931?
CID 172998931 has a molecular weight of 718.96 g/mol, XLogP of 12.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998931 is sourced from PubChem (CID 172998931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).