bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane

C38H34Cl2O2Si — CID 139893933

IUPACbis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane
SMILESCCc1cc2c(-c3ccc(Cl)cc3)ccccc-2c1[Si](OC)(OC)c1c(CC)cc2c(-c3ccc(Cl)cc3)ccccc1-2
InChIInChI=1S/C38H34Cl2O2Si/c1-5-25-23-35-31(27-15-19-29(39)20-16-27)11-7-9-13-33(35)37(25)43(41-3,42-4)38-26(6-2)24-36-32(12-8-10-14-34(36)38)28-17-21-30(40)22-18-28/h7-24H,5-6H2,1-4H3
InChIKeyAKSPTMSZXIGMHB-UHFFFAOYSA-N
MW621.68 g/mol
LogP9.51
Rot. Bonds8

About bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane

bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane (PubChem CID 139893933) has the molecular formula C38H34Cl2O2Si and a molecular weight of 621.68 g/mol. Its IUPAC name is bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane.

Molecular Properties

Compound Namebis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane
PubChem CID139893933
Molecular FormulaC38H34Cl2O2Si
Molecular Weight621.68 g/mol
Exact Mass620.17
IUPAC Namebis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane
SMILESCCc1cc2c(-c3ccc(Cl)cc3)ccccc-2c1[Si](OC)(OC)c1c(CC)cc2c(-c3ccc(Cl)cc3)ccccc1-2
InChIInChI=1S/C38H34Cl2O2Si/c1-5-25-23-35-31(27-15-19-29(39)20-16-27)11-7-9-13-33(35)37(25)43(41-3,42-4)38-26(6-2)24-36-32(12-8-10-14-34(36)38)28-17-21-30(40)22-18-28/h7-24H,5-6H2,1-4H3
InChIKeyAKSPTMSZXIGMHB-UHFFFAOYSA-N
XLogP9.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane?
The IUPAC name of bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane (CID 139893933) is bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane.
What is the SMILES notation for bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane?
The canonical SMILES for bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane is CCc1cc2c(-c3ccc(Cl)cc3)ccccc-2c1[Si](OC)(OC)c1c(CC)cc2c(-c3ccc(Cl)cc3)ccccc1-2.
What is the InChIKey of bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane?
The InChIKey is AKSPTMSZXIGMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34Cl2O2Si/c1-5-25-23-35-31(27-15-19-29(39)20-16-27)11-7-9-13-33(35)37(25)43(41-3,42-4)38-26(6-2)24-36-32(12-8-10-14-34(36)38)28-17-21-30(40)22-18-28/h7-24H,5-6H2,1-4H3.
What are the key properties of bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane?
bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane has a molecular weight of 621.68 g/mol, XLogP of 9.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-chlorophenyl)-2-ethylazulen-1-yl]-dimethoxysilane is sourced from PubChem (CID 139893933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).