[(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane

C56H68NOP — CID 101494883

IUPAC[(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@H](C2CCc4cccc(C5=N[C@@H](Cc6ccccc6)CO5)c42)CC3)cc(C(C)(C)C)c1
InChIInChI=1S/C56H68NOP/c1-53(2,3)39-29-40(54(4,5)6)32-44(31-39)59(45-33-41(55(7,8)9)30-42(34-45)56(10,11)12)49-23-17-21-38-25-27-47(51(38)49)46-26-24-37-20-16-22-48(50(37)46)52-57-43(35-58-52)28-36-18-14-13-15-19-36/h13-23,29-34,43,46-47H,24-28,35H2,1-12H3/t43-,46?,47-/m0/s1
InChIKeyCTUOKJQRDGGRMN-MKSAMNGHSA-N
MW802.14 g/mol
LogP12.78
Rot. Bonds7

About [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane

[(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane (PubChem CID 101494883) has the molecular formula C56H68NOP and a molecular weight of 802.14 g/mol. Its IUPAC name is [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane.

Molecular Properties

Compound Name[(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane
PubChem CID101494883
Molecular FormulaC56H68NOP
Molecular Weight802.14 g/mol
Exact Mass801.50
IUPAC Name[(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@H](C2CCc4cccc(C5=N[C@@H](Cc6ccccc6)CO5)c42)CC3)cc(C(C)(C)C)c1
InChIInChI=1S/C56H68NOP/c1-53(2,3)39-29-40(54(4,5)6)32-44(31-39)59(45-33-41(55(7,8)9)30-42(34-45)56(10,11)12)49-23-17-21-38-25-27-47(51(38)49)46-26-24-37-20-16-22-48(50(37)46)52-57-43(35-58-52)28-36-18-14-13-15-19-36/h13-23,29-34,43,46-47H,24-28,35H2,1-12H3/t43-,46?,47-/m0/s1
InChIKeyCTUOKJQRDGGRMN-MKSAMNGHSA-N
XLogP12.78
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.14
LogP ≤ 512.78
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 [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane?
The IUPAC name of [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane (CID 101494883) is [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane.
What is the SMILES notation for [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane?
The canonical SMILES for [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane is CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@H](C2CCc4cccc(C5=N[C@@H](Cc6ccccc6)CO5)c42)CC3)cc(C(C)(C)C)c1.
What is the InChIKey of [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane?
The InChIKey is CTUOKJQRDGGRMN-MKSAMNGHSA-N. The full InChI is InChI=1S/C56H68NOP/c1-53(2,3)39-29-40(54(4,5)6)32-44(31-39)59(45-33-41(55(7,8)9)30-42(34-45)56(10,11)12)49-23-17-21-38-25-27-47(51(38)49)46-26-24-37-20-16-22-48(50(37)46)52-57-43(35-58-52)28-36-18-14-13-15-19-36/h13-23,29-34,43,46-47H,24-28,35H2,1-12H3/t43-,46?,47-/m0/s1.
What are the key properties of [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane?
[(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane has a molecular weight of 802.14 g/mol, XLogP of 12.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[7-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-1H-inden-4-yl]-bis(3,5-ditert-butylphenyl)phosphane is sourced from PubChem (CID 101494883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).