butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane

C32H48F2OSi — CID 56611667

IUPACbutyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane
SMILESCCCCCCCCc1ccc2c(c1)C(F)(F)Cc1cccc(OCCCC[Si](C)(C)CCCC)c1-2
InChIInChI=1S/C32H48F2OSi/c1-5-7-9-10-11-12-16-26-19-20-28-29(24-26)32(33,34)25-27-17-15-18-30(31(27)28)35-21-13-14-23-36(3,4)22-8-6-2/h15,17-20,24H,5-14,16,21-23,25H2,1-4H3
InChIKeyLYXQPDRQTOYLPM-UHFFFAOYSA-N
MW514.82 g/mol
LogP10.57
Rot. Bonds16

About butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane

butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane (PubChem CID 56611667) has the molecular formula C32H48F2OSi and a molecular weight of 514.82 g/mol. Its IUPAC name is butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane.

Molecular Properties

Compound Namebutyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane
PubChem CID56611667
Molecular FormulaC32H48F2OSi
Molecular Weight514.82 g/mol
Exact Mass514.34
IUPAC Namebutyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane
SMILESCCCCCCCCc1ccc2c(c1)C(F)(F)Cc1cccc(OCCCC[Si](C)(C)CCCC)c1-2
InChIInChI=1S/C32H48F2OSi/c1-5-7-9-10-11-12-16-26-19-20-28-29(24-26)32(33,34)25-27-17-15-18-30(31(27)28)35-21-13-14-23-36(3,4)22-8-6-2/h15,17-20,24H,5-14,16,21-23,25H2,1-4H3
InChIKeyLYXQPDRQTOYLPM-UHFFFAOYSA-N
XLogP10.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.82
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane?
The IUPAC name of butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane (CID 56611667) is butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane.
What is the SMILES notation for butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane?
The canonical SMILES for butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane is CCCCCCCCc1ccc2c(c1)C(F)(F)Cc1cccc(OCCCC[Si](C)(C)CCCC)c1-2.
What is the InChIKey of butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane?
The InChIKey is LYXQPDRQTOYLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F2OSi/c1-5-7-9-10-11-12-16-26-19-20-28-29(24-26)32(33,34)25-27-17-15-18-30(31(27)28)35-21-13-14-23-36(3,4)22-8-6-2/h15,17-20,24H,5-14,16,21-23,25H2,1-4H3.
What are the key properties of butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane?
butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane has a molecular weight of 514.82 g/mol, XLogP of 10.57, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[4-[(9,9-difluoro-7-octyl-10H-phenanthren-4-yl)oxy]butyl]-dimethylsilane is sourced from PubChem (CID 56611667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).