CID 87935949

C34H39Cl2OSi2Zr-3 — CID 87935949

IUPAC—
SMILESCCC(O[Si](C)(C)C)c1ccc2c(c1-[c-]1c3ccccc3c3ccccc31)Cc1ccccc1-2.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C32H31OSi.2CH3.2ClH.Si.Zr/c1-5-30(33-34(2,3)4)28-19-18-25-22-13-7-6-12-21(22)20-29(25)32(28)31-26-16-10-8-14-23(26)24-15-9-11-17-27(24)31;;;;;;/h6-19,30H,5,20H2,1-4H3;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyBWWBQBFUSOWFPH-UHFFFAOYSA-N
MW681.99 g/mol
LogP10.61
Rot. Bonds5

About CID 87935949

CID 87935949 (PubChem CID 87935949) has the molecular formula C34H39Cl2OSi2Zr-3 and a molecular weight of 681.99 g/mol.

Molecular Properties

Compound NameCID 87935949
PubChem CID87935949
Molecular FormulaC34H39Cl2OSi2Zr-3
Molecular Weight681.99 g/mol
Exact Mass679.10
IUPAC Name—
SMILESCCC(O[Si](C)(C)C)c1ccc2c(c1-[c-]1c3ccccc3c3ccccc31)Cc1ccccc1-2.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C32H31OSi.2CH3.2ClH.Si.Zr/c1-5-30(33-34(2,3)4)28-19-18-25-22-13-7-6-12-21(22)20-29(25)32(28)31-26-16-10-8-14-23(26)24-15-9-11-17-27(24)31;;;;;;/h6-19,30H,5,20H2,1-4H3;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyBWWBQBFUSOWFPH-UHFFFAOYSA-N
XLogP10.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.99
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87935949?
The IUPAC name of CID 87935949 (CID 87935949) is not available.
What is the SMILES notation for CID 87935949?
The canonical SMILES for CID 87935949 is CCC(O[Si](C)(C)C)c1ccc2c(c1-[c-]1c3ccccc3c3ccccc31)Cc1ccccc1-2.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87935949?
The InChIKey is BWWBQBFUSOWFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31OSi.2CH3.2ClH.Si.Zr/c1-5-30(33-34(2,3)4)28-19-18-25-22-13-7-6-12-21(22)20-29(25)32(28)31-26-16-10-8-14-23(26)24-15-9-11-17-27(24)31;;;;;;/h6-19,30H,5,20H2,1-4H3;2*1H3;2*1H;;/q3*-1;;;;.
What are the key properties of CID 87935949?
CID 87935949 has a molecular weight of 681.99 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935949 is sourced from PubChem (CID 87935949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).