CID 172998756

C44H40Cl2SiZr — CID 172998756

IUPAC—
SMILESCCc1cc2c(-c3ccc4ccccc4c3)cccc2[cH-]1.CCc1cc2c(-c3ccc4ccccc4c3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H17.C2H6Si.2ClH.Zr/c2*1-2-15-12-18-8-5-9-20(21(18)13-15)19-11-10-16-6-3-4-7-17(16)14-19;1-3-2;;;/h2*3-14H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHQNWYXNCPDOROV-UHFFFAOYSA-L
MW759.02 g/mol
LogP14.05
Rot. Bonds4

About CID 172998756

CID 172998756 (PubChem CID 172998756) has the molecular formula C44H40Cl2SiZr and a molecular weight of 759.02 g/mol.

Molecular Properties

Compound NameCID 172998756
PubChem CID172998756
Molecular FormulaC44H40Cl2SiZr
Molecular Weight759.02 g/mol
Exact Mass756.13
IUPAC Name—
SMILESCCc1cc2c(-c3ccc4ccccc4c3)cccc2[cH-]1.CCc1cc2c(-c3ccc4ccccc4c3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C21H17.C2H6Si.2ClH.Zr/c2*1-2-15-12-18-8-5-9-20(21(18)13-15)19-11-10-16-6-3-4-7-17(16)14-19;1-3-2;;;/h2*3-14H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHQNWYXNCPDOROV-UHFFFAOYSA-L
XLogP14.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.02
LogP ≤ 514.05
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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Related Compounds

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CID 173192550
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CID 173088105
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CID 173192486

Frequently Asked Questions

What is the IUPAC name of CID 172998756?
The IUPAC name of CID 172998756 (CID 172998756) is not available.
What is the SMILES notation for CID 172998756?
The canonical SMILES for CID 172998756 is CCc1cc2c(-c3ccc4ccccc4c3)cccc2[cH-]1.CCc1cc2c(-c3ccc4ccccc4c3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 172998756?
The InChIKey is HQNWYXNCPDOROV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H17.C2H6Si.2ClH.Zr/c2*1-2-15-12-18-8-5-9-20(21(18)13-15)19-11-10-16-6-3-4-7-17(16)14-19;1-3-2;;;/h2*3-14H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172998756?
CID 172998756 has a molecular weight of 759.02 g/mol, XLogP of 14.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998756 is sourced from PubChem (CID 172998756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).