1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane

C43H70O5Si — CID 164588449

IUPAC1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC(CCCCCCCCOC1CCCCO1)CCCCCCCCOC1CCCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H70O5Si/c1-43(2,3)49(39-28-16-12-17-29-39,40-30-18-13-19-31-40)48-38(26-14-8-4-6-10-22-34-44-41-32-20-24-36-46-41)27-15-9-5-7-11-23-35-45-42-33-21-25-37-47-42/h12-13,16-19,28-31,38,41-42H,4-11,14-15,20-27,32-37H2,1-3H3
InChIKeyJVWOVMPMAOQIKT-UHFFFAOYSA-N
MW695.11 g/mol
LogP10.48
Rot. Bonds24

About 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane

1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane (PubChem CID 164588449) has the molecular formula C43H70O5Si and a molecular weight of 695.11 g/mol. Its IUPAC name is 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane
PubChem CID164588449
Molecular FormulaC43H70O5Si
Molecular Weight695.11 g/mol
Exact Mass694.50
IUPAC Name1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC(CCCCCCCCOC1CCCCO1)CCCCCCCCOC1CCCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H70O5Si/c1-43(2,3)49(39-28-16-12-17-29-39,40-30-18-13-19-31-40)48-38(26-14-8-4-6-10-22-34-44-41-32-20-24-36-46-41)27-15-9-5-7-11-23-35-45-42-33-21-25-37-47-42/h12-13,16-19,28-31,38,41-42H,4-11,14-15,20-27,32-37H2,1-3H3
InChIKeyJVWOVMPMAOQIKT-UHFFFAOYSA-N
XLogP10.48
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.11
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane?
The IUPAC name of 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane (CID 164588449) is 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane?
The canonical SMILES for 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OC(CCCCCCCCOC1CCCCO1)CCCCCCCCOC1CCCCO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane?
The InChIKey is JVWOVMPMAOQIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70O5Si/c1-43(2,3)49(39-28-16-12-17-29-39,40-30-18-13-19-31-40)48-38(26-14-8-4-6-10-22-34-44-41-32-20-24-36-46-41)27-15-9-5-7-11-23-35-45-42-33-21-25-37-47-42/h12-13,16-19,28-31,38,41-42H,4-11,14-15,20-27,32-37H2,1-3H3.
What are the key properties of 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane?
1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane has a molecular weight of 695.11 g/mol, XLogP of 10.48, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-bis(oxan-2-yloxy)heptadecan-9-yloxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 164588449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).