tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane

C52H49O4PSi2 — CID 72736063

IUPACtert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)c1cc2ccccc2c2c1OP(=O)(O)Oc1c([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc3ccccc3c1-2
InChIInChI=1S/C52H49O4PSi2/c1-51(2,3)58(39-25-11-7-12-26-39,40-27-13-8-14-28-40)45-35-37-23-19-21-33-43(37)47-48-44-34-22-20-24-38(44)36-46(50(48)56-57(53,54)55-49(45)47)59(52(4,5)6,41-29-15-9-16-30-41)42-31-17-10-18-32-42/h7-36H,1-6H3,(H,53,54)
InChIKeyWCHJUVKADDGTLT-UHFFFAOYSA-N
MW825.11 g/mol
LogP10.07
Rot. Bonds6

About tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane

tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane (PubChem CID 72736063) has the molecular formula C52H49O4PSi2 and a molecular weight of 825.11 g/mol. Its IUPAC name is tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane
PubChem CID72736063
Molecular FormulaC52H49O4PSi2
Molecular Weight825.11 g/mol
Exact Mass824.29
IUPAC Nametert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane
SMILESCC(C)(C)[Si](c1ccccc1)(c1ccccc1)c1cc2ccccc2c2c1OP(=O)(O)Oc1c([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc3ccccc3c1-2
InChIInChI=1S/C52H49O4PSi2/c1-51(2,3)58(39-25-11-7-12-26-39,40-27-13-8-14-28-40)45-35-37-23-19-21-33-43(37)47-48-44-34-22-20-24-38(44)36-46(50(48)56-57(53,54)55-49(45)47)59(52(4,5)6,41-29-15-9-16-30-41)42-31-17-10-18-32-42/h7-36H,1-6H3,(H,53,54)
InChIKeyWCHJUVKADDGTLT-UHFFFAOYSA-N
XLogP10.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.11
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane?
The IUPAC name of tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane (CID 72736063) is tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane.
What is the SMILES notation for tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane?
The canonical SMILES for tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane is CC(C)(C)[Si](c1ccccc1)(c1ccccc1)c1cc2ccccc2c2c1OP(=O)(O)Oc1c([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc3ccccc3c1-2.
What is the InChIKey of tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane?
The InChIKey is WCHJUVKADDGTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49O4PSi2/c1-51(2,3)58(39-25-11-7-12-26-39,40-27-13-8-14-28-40)45-35-37-23-19-21-33-43(37)47-48-44-34-22-20-24-38(44)36-46(50(48)56-57(53,54)55-49(45)47)59(52(4,5)6,41-29-15-9-16-30-41)42-31-17-10-18-32-42/h7-36H,1-6H3,(H,53,54).
What are the key properties of tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane?
tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane has a molecular weight of 825.11 g/mol, XLogP of 10.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylsilane is sourced from PubChem (CID 72736063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).