CID 87398746

C38H42Cl2SiZr-4 — CID 87398746

IUPAC—
SMILESCCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C18H17.2CH3.2ClH.Si.Zr/c2*1-2-7-14-12-16-10-6-11-17(18(16)13-14)15-8-4-3-5-9-15;;;;;;/h2*3-6,8-13H,2,7H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNVHSFBDNBFQBSB-UHFFFAOYSA-N
MW688.97 g/mol
LogP11.72
Rot. Bonds6

About CID 87398746

CID 87398746 (PubChem CID 87398746) has the molecular formula C38H42Cl2SiZr-4 and a molecular weight of 688.97 g/mol.

Molecular Properties

Compound NameCID 87398746
PubChem CID87398746
Molecular FormulaC38H42Cl2SiZr-4
Molecular Weight688.97 g/mol
Exact Mass686.15
IUPAC Name—
SMILESCCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C18H17.2CH3.2ClH.Si.Zr/c2*1-2-7-14-12-16-10-6-11-17(18(16)13-14)15-8-4-3-5-9-15;;;;;;/h2*3-6,8-13H,2,7H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNVHSFBDNBFQBSB-UHFFFAOYSA-N
XLogP11.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.97
LogP ≤ 511.72
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 87398746?
The IUPAC name of CID 87398746 (CID 87398746) is not available.
What is the SMILES notation for CID 87398746?
The canonical SMILES for CID 87398746 is CCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87398746?
The InChIKey is NVHSFBDNBFQBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17.2CH3.2ClH.Si.Zr/c2*1-2-7-14-12-16-10-6-11-17(18(16)13-14)15-8-4-3-5-9-15;;;;;;/h2*3-6,8-13H,2,7H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87398746?
CID 87398746 has a molecular weight of 688.97 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87398746 is sourced from PubChem (CID 87398746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).