tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate

C43H37O6P — CID 118530092

IUPACtert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccccc1-c1ccccc1OP1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C43H37O6P/c1-41(2,3)46-40(44)45-38-30-18-16-28-36(38)37-29-17-19-31-39(37)47-50-48-42(32-20-8-4-9-21-32,33-22-10-5-11-23-33)43(49-50,34-24-12-6-13-25-34)35-26-14-7-15-27-35/h4-31H,1-3H3
InChIKeyCJMDMYANZKXJPJ-UHFFFAOYSA-N
MW680.74 g/mol
LogP11.21
Rot. Bonds8

About tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate

tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate (PubChem CID 118530092) has the molecular formula C43H37O6P and a molecular weight of 680.74 g/mol. Its IUPAC name is tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate
PubChem CID118530092
Molecular FormulaC43H37O6P
Molecular Weight680.74 g/mol
Exact Mass680.23
IUPAC Nametert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccccc1-c1ccccc1OP1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C43H37O6P/c1-41(2,3)46-40(44)45-38-30-18-16-28-36(38)37-29-17-19-31-39(37)47-50-48-42(32-20-8-4-9-21-32,33-22-10-5-11-23-33)43(49-50,34-24-12-6-13-25-34)35-26-14-7-15-27-35/h4-31H,1-3H3
InChIKeyCJMDMYANZKXJPJ-UHFFFAOYSA-N
XLogP11.21
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate (CID 118530092) is tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccccc1-c1ccccc1OP1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate?
The InChIKey is CJMDMYANZKXJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37O6P/c1-41(2,3)46-40(44)45-38-30-18-16-28-36(38)37-29-17-19-31-39(37)47-50-48-42(32-20-8-4-9-21-32,33-22-10-5-11-23-33)43(49-50,34-24-12-6-13-25-34)35-26-14-7-15-27-35/h4-31H,1-3H3.
What are the key properties of tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate?
tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate has a molecular weight of 680.74 g/mol, XLogP of 11.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate is sourced from PubChem (CID 118530092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).