(E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine

C27H32N3OP — CID 177413293

IUPAC(E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine
SMILESCC(C)N1[C@@H](c2ccccc2)[C@H](c2ccccc2)N(C(C)C)[P+]1([O-])/N=C/c1ccccc1
InChIInChI=1S/C27H32N3OP/c1-21(2)29-26(24-16-10-6-11-17-24)27(25-18-12-7-13-19-25)30(22(3)4)32(29,31)28-20-23-14-8-5-9-15-23/h5-22,26-27H,1-4H3/b28-20+/t26-,27-/m0/s1
InChIKeyZRUUBEARZMVFMN-NKOMCJRBSA-N
MW445.55 g/mol
LogP6.06
Rot. Bonds6

About (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine

(E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine (PubChem CID 177413293) has the molecular formula C27H32N3OP and a molecular weight of 445.55 g/mol. Its IUPAC name is (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine
PubChem CID177413293
Molecular FormulaC27H32N3OP
Molecular Weight445.55 g/mol
Exact Mass445.23
IUPAC Name(E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine
SMILESCC(C)N1[C@@H](c2ccccc2)[C@H](c2ccccc2)N(C(C)C)[P+]1([O-])/N=C/c1ccccc1
InChIInChI=1S/C27H32N3OP/c1-21(2)29-26(24-16-10-6-11-17-24)27(25-18-12-7-13-19-25)30(22(3)4)32(29,31)28-20-23-14-8-5-9-15-23/h5-22,26-27H,1-4H3/b28-20+/t26-,27-/m0/s1
InChIKeyZRUUBEARZMVFMN-NKOMCJRBSA-N
XLogP6.06
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(4R,5S)-3-[(E)-benzylideneamino]-2-methyl-4,5-diphenylimidazolidin-1-yl]-1-phenylmethanimine
CID 92858993
(E)-N-[(4R,5S)-3-[(Z)-benzylideneamino]-2-methyl-4,5-diphenylimidazolidin-1-yl]-1-phenylmethanimine
CID 92529360
(4S,5S)-2-methyl-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2λ5-diazaphospholidine 2-oxide
CID 135033737
N-[(2R,3R)-3-(benzylideneamino)butan-2-yl]-1-phenylmethanimine
CID 929328
(2S)-3-[(Z)-benzylideneamino]-2-phenyl-1-propan-2-ylimidazolidin-4-one
CID 40531961
(E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine
CID 177470327
(4R,5R)-2-chloro-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidine
CID 134471350
1-(benzylideneamino)ethanol
CID 66697160
N-oxido-1-phenylmethanimine
CID 3712496
ethane;N-methyl-1-phenylmethanimine
CID 90887000
(2R,3R)-2,3-diphenyl-1-propan-2-ylazetidine
CID 100941434
actinium;bis(3-hydroxy-4-phenyl-1-(1-phenylethyl)azetidin-2-one);methane;1-phenyl-N-(1-phenylethyl)methanimine
CID 159551817

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine?
The IUPAC name of (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine (CID 177413293) is (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine.
What is the SMILES notation for (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine?
The canonical SMILES for (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine is CC(C)N1[C@@H](c2ccccc2)[C@H](c2ccccc2)N(C(C)C)[P+]1([O-])/N=C/c1ccccc1.
What is the InChIKey of (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine?
The InChIKey is ZRUUBEARZMVFMN-NKOMCJRBSA-N. The full InChI is InChI=1S/C27H32N3OP/c1-21(2)29-26(24-16-10-6-11-17-24)27(25-18-12-7-13-19-25)30(22(3)4)32(29,31)28-20-23-14-8-5-9-15-23/h5-22,26-27H,1-4H3/b28-20+/t26-,27-/m0/s1.
What are the key properties of (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine?
(E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine has a molecular weight of 445.55 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine is sourced from PubChem (CID 177413293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).