[2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

C37H34NOP — CID 58626977

IUPAC[2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESCC(C)(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H34NOP/c1-36(2,3)35-37(28-18-8-4-9-19-28,29-20-10-5-11-21-29)39-34(38-35)32-26-16-17-27-33(32)40(30-22-12-6-13-23-30)31-24-14-7-15-25-31/h4-27,35H,1-3H3/t35-/m0/s1
InChIKeyDTAFKIBAGPGWHR-DHUJRADRSA-N
MW539.66 g/mol
LogP7.58
Rot. Bonds6

About [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

[2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (PubChem CID 58626977) has the molecular formula C37H34NOP and a molecular weight of 539.66 g/mol. Its IUPAC name is [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
PubChem CID58626977
Molecular FormulaC37H34NOP
Molecular Weight539.66 g/mol
Exact Mass539.24
IUPAC Name[2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESCC(C)(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H34NOP/c1-36(2,3)35-37(28-18-8-4-9-19-28,29-20-10-5-11-21-29)39-34(38-35)32-26-16-17-27-33(32)40(30-22-12-6-13-23-30)31-24-14-7-15-25-31/h4-27,35H,1-3H3/t35-/m0/s1
InChIKeyDTAFKIBAGPGWHR-DHUJRADRSA-N
XLogP7.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 57.58
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 [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The IUPAC name of [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (CID 58626977) is [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is CC(C)(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The InChIKey is DTAFKIBAGPGWHR-DHUJRADRSA-N. The full InChI is InChI=1S/C37H34NOP/c1-36(2,3)35-37(28-18-8-4-9-19-28,29-20-10-5-11-21-29)39-34(38-35)32-26-16-17-27-33(32)40(30-22-12-6-13-23-30)31-24-14-7-15-25-31/h4-27,35H,1-3H3/t35-/m0/s1.
What are the key properties of [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
[2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane has a molecular weight of 539.66 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4-tert-butyl-5,5-diphenyl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 58626977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).