bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane

C48H60NOP — CID 46940945

IUPACbis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@]2(CCc4cccc(C5=NCCO5)c42)CC3)cc(C(C)(C)C)c1
InChIInChI=1S/C48H60NOP/c1-44(2,3)33-25-34(45(4,5)6)28-37(27-33)51(38-29-35(46(7,8)9)26-36(30-38)47(10,11)12)40-18-14-16-32-20-22-48(42(32)40)21-19-31-15-13-17-39(41(31)48)43-49-23-24-50-43/h13-18,25-30H,19-24H2,1-12H3/t48-/m1/s1
InChIKeyFMGYAZLRTVWJGN-QSCHNALKSA-N
MW697.99 g/mol
LogP10.59
Rot. Bonds4

About bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane

bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane (PubChem CID 46940945) has the molecular formula C48H60NOP and a molecular weight of 697.99 g/mol. Its IUPAC name is bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane.

Molecular Properties

Compound Namebis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane
PubChem CID46940945
Molecular FormulaC48H60NOP
Molecular Weight697.99 g/mol
Exact Mass697.44
IUPAC Namebis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@]2(CCc4cccc(C5=NCCO5)c42)CC3)cc(C(C)(C)C)c1
InChIInChI=1S/C48H60NOP/c1-44(2,3)33-25-34(45(4,5)6)28-37(27-33)51(38-29-35(46(7,8)9)26-36(30-38)47(10,11)12)40-18-14-16-32-20-22-48(42(32)40)21-19-31-15-13-17-39(41(31)48)43-49-23-24-50-43/h13-18,25-30H,19-24H2,1-12H3/t48-/m1/s1
InChIKeyFMGYAZLRTVWJGN-QSCHNALKSA-N
XLogP10.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.99
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane?
The IUPAC name of bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane (CID 46940945) is bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane.
What is the SMILES notation for bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane?
The canonical SMILES for bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane is CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@]2(CCc4cccc(C5=NCCO5)c42)CC3)cc(C(C)(C)C)c1.
What is the InChIKey of bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane?
The InChIKey is FMGYAZLRTVWJGN-QSCHNALKSA-N. The full InChI is InChI=1S/C48H60NOP/c1-44(2,3)33-25-34(45(4,5)6)28-37(27-33)51(38-29-35(46(7,8)9)26-36(30-38)47(10,11)12)40-18-14-16-32-20-22-48(42(32)40)21-19-31-15-13-17-39(41(31)48)43-49-23-24-50-43/h13-18,25-30H,19-24H2,1-12H3/t48-/m1/s1.
What are the key properties of bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane?
bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane has a molecular weight of 697.99 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-ditert-butylphenyl)-[(3R)-4-(4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane is sourced from PubChem (CID 46940945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).