[1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane

C39H34NOP — CID 10907863

IUPAC[1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
SMILESCC(C)(C)[C@H]1COC(c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)=N1
InChIInChI=1S/C39H34NOP/c1-39(2,3)35-26-41-38(40-35)33-24-22-27-14-10-12-20-31(27)36(33)37-32-21-13-11-15-28(32)23-25-34(37)42(29-16-6-4-7-17-29)30-18-8-5-9-19-30/h4-25,35H,26H2,1-3H3/t35-/m1/s1
InChIKeyVKFBIHDRGMDGJS-PGUFJCEWSA-N
MW563.68 g/mol
LogP8.61
Rot. Bonds5

About [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane

[1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane (PubChem CID 10907863) has the molecular formula C39H34NOP and a molecular weight of 563.68 g/mol. Its IUPAC name is [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
PubChem CID10907863
Molecular FormulaC39H34NOP
Molecular Weight563.68 g/mol
Exact Mass563.24
IUPAC Name[1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
SMILESCC(C)(C)[C@H]1COC(c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)=N1
InChIInChI=1S/C39H34NOP/c1-39(2,3)35-26-41-38(40-35)33-24-22-27-14-10-12-20-31(27)36(33)37-32-21-13-11-15-28(32)23-25-34(37)42(29-16-6-4-7-17-29)30-18-8-5-9-19-30/h4-25,35H,26H2,1-3H3/t35-/m1/s1
InChIKeyVKFBIHDRGMDGJS-PGUFJCEWSA-N
XLogP8.61
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 58.61
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 [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
The IUPAC name of [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane (CID 10907863) is [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane.
What is the SMILES notation for [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
The canonical SMILES for [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane is CC(C)(C)[C@H]1COC(c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)=N1.
What is the InChIKey of [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
The InChIKey is VKFBIHDRGMDGJS-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H34NOP/c1-39(2,3)35-26-41-38(40-35)33-24-22-27-14-10-12-20-31(27)36(33)37-32-21-13-11-15-28(32)23-25-34(37)42(29-16-6-4-7-17-29)30-18-8-5-9-19-30/h4-25,35H,26H2,1-3H3/t35-/m1/s1.
What are the key properties of [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
[1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane has a molecular weight of 563.68 g/mol, XLogP of 8.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane is sourced from PubChem (CID 10907863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).