CID 87935490

C39H44Cl2SiZr-4 — CID 87935490

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.CCCc1ccc(-c2ccccc2)c2cc(C)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C19H19.C18H17.2CH3.2ClH.Si.Zr/c1-3-7-15-10-11-17(16-8-5-4-6-9-16)19-13-14(2)12-18(15)19;1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;;;;;;/h4-6,8-13H,3,7H2,1-2H3;3-13H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyULWKRPSVPATVJP-UHFFFAOYSA-N
MW703.00 g/mol
LogP12.20
Rot. Bonds5

About CID 87935490

CID 87935490 (PubChem CID 87935490) has the molecular formula C39H44Cl2SiZr-4 and a molecular weight of 703.00 g/mol.

Molecular Properties

Compound NameCID 87935490
PubChem CID87935490
Molecular FormulaC39H44Cl2SiZr-4
Molecular Weight703.00 g/mol
Exact Mass700.17
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.CCCc1ccc(-c2ccccc2)c2cc(C)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C19H19.C18H17.2CH3.2ClH.Si.Zr/c1-3-7-15-10-11-17(16-8-5-4-6-9-16)19-13-14(2)12-18(15)19;1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;;;;;;/h4-6,8-13H,3,7H2,1-2H3;3-13H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyULWKRPSVPATVJP-UHFFFAOYSA-N
XLogP12.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 512.20
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 87935490?
The IUPAC name of CID 87935490 (CID 87935490) is not available.
What is the SMILES notation for CID 87935490?
The canonical SMILES for CID 87935490 is CC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.CCCc1ccc(-c2ccccc2)c2cc(C)[cH-]c12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87935490?
The InChIKey is ULWKRPSVPATVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19.C18H17.2CH3.2ClH.Si.Zr/c1-3-7-15-10-11-17(16-8-5-4-6-9-16)19-13-14(2)12-18(15)19;1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;;;;;;/h4-6,8-13H,3,7H2,1-2H3;3-13H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87935490?
CID 87935490 has a molecular weight of 703.00 g/mol, XLogP of 12.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935490 is sourced from PubChem (CID 87935490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).