CID 87935834

C32H35Cl2O2Si2Zr-3 — CID 87935834

IUPAC—
SMILESC[Si](C)(C)OCOc1ccc2c(c1-[c-]1c3ccccc3c3ccccc31)Cc1ccccc1-2.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C30H27O2Si.2CH3.2ClH.Si.Zr/c1-33(2,3)32-19-31-28-17-16-24-21-11-5-4-10-20(21)18-27(24)30(28)29-25-14-8-6-12-22(25)23-13-7-9-15-26(23)29;;;;;;/h4-17H,18-19H2,1-3H3;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyJFDKOHRUHPEIGE-UHFFFAOYSA-N
MW669.93 g/mol
LogP9.50
Rot. Bonds5

About CID 87935834

CID 87935834 (PubChem CID 87935834) has the molecular formula C32H35Cl2O2Si2Zr-3 and a molecular weight of 669.93 g/mol.

Molecular Properties

Compound NameCID 87935834
PubChem CID87935834
Molecular FormulaC32H35Cl2O2Si2Zr-3
Molecular Weight669.93 g/mol
Exact Mass667.06
IUPAC Name—
SMILESC[Si](C)(C)OCOc1ccc2c(c1-[c-]1c3ccccc3c3ccccc31)Cc1ccccc1-2.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C30H27O2Si.2CH3.2ClH.Si.Zr/c1-33(2,3)32-19-31-28-17-16-24-21-11-5-4-10-20(21)18-27(24)30(28)29-25-14-8-6-12-22(25)23-13-7-9-15-26(23)29;;;;;;/h4-17H,18-19H2,1-3H3;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyJFDKOHRUHPEIGE-UHFFFAOYSA-N
XLogP9.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.93
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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decacyclo[18.18.0.02,17.04,16.05,13.07,12.021,37.024,36.025,34.028,33]octatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(37),22,24(36),25(34),26,28,30,32-heptadecaene
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decacyclo[18.18.0.02,18.05,17.06,15.09,14.022,37.023,35.025,33.027,32]octatriaconta-1(20),2(18),3,5(17),6(15),7,9,11,13,21,23(35),24,27,29,31,33,37-heptadecaene
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Frequently Asked Questions

What is the IUPAC name of CID 87935834?
The IUPAC name of CID 87935834 (CID 87935834) is not available.
What is the SMILES notation for CID 87935834?
The canonical SMILES for CID 87935834 is C[Si](C)(C)OCOc1ccc2c(c1-[c-]1c3ccccc3c3ccccc31)Cc1ccccc1-2.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87935834?
The InChIKey is JFDKOHRUHPEIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27O2Si.2CH3.2ClH.Si.Zr/c1-33(2,3)32-19-31-28-17-16-24-21-11-5-4-10-20(21)18-27(24)30(28)29-25-14-8-6-12-22(25)23-13-7-9-15-26(23)29;;;;;;/h4-17H,18-19H2,1-3H3;2*1H3;2*1H;;/q3*-1;;;;.
What are the key properties of CID 87935834?
CID 87935834 has a molecular weight of 669.93 g/mol, XLogP of 9.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935834 is sourced from PubChem (CID 87935834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).