1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione

C54H60Ge2N2O4 — CID 101449550

IUPAC1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Ge](c1ccccc1)(c1ccccc1)N2C(=O)C(=O)N1c2cc(C(C)(C)C)cc(C(C)(C)C)c2O[Ge]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H60Ge2N2O4/c1-51(2,3)37-33-43(53(7,8)9)47-45(35-37)57(55(61-47,39-25-17-13-18-26-39)40-27-19-14-20-28-40)49(59)50(60)58-46-36-38(52(4,5)6)34-44(54(10,11)12)48(46)62-56(58,41-29-21-15-22-30-41)42-31-23-16-24-32-42/h13-36H,1-12H3
InChIKeyXWNJHTSJQCFREO-UHFFFAOYSA-N
MW946.30 g/mol
LogP9.54
Rot. Bonds4

About 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione

1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione (PubChem CID 101449550) has the molecular formula C54H60Ge2N2O4 and a molecular weight of 946.30 g/mol. Its IUPAC name is 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione
PubChem CID101449550
Molecular FormulaC54H60Ge2N2O4
Molecular Weight946.30 g/mol
Exact Mass948.30
IUPAC Name1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Ge](c1ccccc1)(c1ccccc1)N2C(=O)C(=O)N1c2cc(C(C)(C)C)cc(C(C)(C)C)c2O[Ge]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H60Ge2N2O4/c1-51(2,3)37-33-43(53(7,8)9)47-45(35-37)57(55(61-47,39-25-17-13-18-26-39)40-27-19-14-20-28-40)49(59)50(60)58-46-36-38(52(4,5)6)34-44(54(10,11)12)48(46)62-56(58,41-29-21-15-22-30-41)42-31-23-16-24-32-42/h13-36H,1-12H3
InChIKeyXWNJHTSJQCFREO-UHFFFAOYSA-N
XLogP9.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.30
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione (CID 101449550) is 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Ge](c1ccccc1)(c1ccccc1)N2C(=O)C(=O)N1c2cc(C(C)(C)C)cc(C(C)(C)C)c2O[Ge]1(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione?
The InChIKey is XWNJHTSJQCFREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60Ge2N2O4/c1-51(2,3)37-33-43(53(7,8)9)47-45(35-37)57(55(61-47,39-25-17-13-18-26-39)40-27-19-14-20-28-40)49(59)50(60)58-46-36-38(52(4,5)6)34-44(54(10,11)12)48(46)62-56(58,41-29-21-15-22-30-41)42-31-23-16-24-32-42/h13-36H,1-12H3.
What are the key properties of 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione?
1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione has a molecular weight of 946.30 g/mol, XLogP of 9.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5,7-ditert-butyl-2,2-diphenyl-1,3,2-benzoxazagermol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 101449550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).