CID 23650451

C42H46B2FeN2O2P2+2 — CID 23650451

IUPAC—
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)[P@]([C]1[CH][CH][CH][CH]1)c1ccccc1.C[C@H]([C@@H](O)c1ccccc1)N(C)[P@]([C]1[CH][CH][CH][CH]1)c1ccccc1.[B].[B].[Fe+2]
InChIInChI=1S/2C21H23NOP.2B.Fe/c2*1-17(21(23)18-11-5-3-6-12-18)22(2)24(20-15-9-10-16-20)19-13-7-4-8-14-19;;;/h2*3-17,21,23H,1-2H3;;;/q;;;;+2/t2*17-,21-,24+;;;/m11.../s1
InChIKeyQKQXSHYTZMJNIX-BFYMZCRZSA-N
MW750.26 g/mol
LogP7.49
Rot. Bonds12

About CID 23650451

CID 23650451 (PubChem CID 23650451) has the molecular formula C42H46B2FeN2O2P2+2 and a molecular weight of 750.26 g/mol.

Molecular Properties

Compound NameCID 23650451
PubChem CID23650451
Molecular FormulaC42H46B2FeN2O2P2+2
Molecular Weight750.26 g/mol
Exact Mass750.26
IUPAC Name—
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)[P@]([C]1[CH][CH][CH][CH]1)c1ccccc1.C[C@H]([C@@H](O)c1ccccc1)N(C)[P@]([C]1[CH][CH][CH][CH]1)c1ccccc1.[B].[B].[Fe+2]
InChIInChI=1S/2C21H23NOP.2B.Fe/c2*1-17(21(23)18-11-5-3-6-12-18)22(2)24(20-15-9-10-16-20)19-13-7-4-8-14-19;;;/h2*3-17,21,23H,1-2H3;;;/q;;;;+2/t2*17-,21-,24+;;;/m11.../s1
InChIKeyQKQXSHYTZMJNIX-BFYMZCRZSA-N
XLogP7.49
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.26
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-[methyl-[methyl(phenyl)phosphanyl]amino]-1-phenylpropan-1-ol
CID 10902251
(1S,2R)-2-[[butan-2-yl(phenyl)phosphanyl]-methylamino]-1-phenylpropan-1-ol
CID 23650610
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
(1R,2R)-2-[[(Z)-1-hydroxyprop-1-enyl]-methylamino]-1-phenylpropan-1-ol
CID 154709329
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
(1S)-N,N-bis(diphenylphosphanyl)-1-phenylethanamine
CID 11225572
CID 46222276
CID 46222276
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide;N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide
CID 158962259
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 54856639

Frequently Asked Questions

What is the IUPAC name of CID 23650451?
The IUPAC name of CID 23650451 (CID 23650451) is not available.
What is the SMILES notation for CID 23650451?
The canonical SMILES for CID 23650451 is C[C@H]([C@@H](O)c1ccccc1)N(C)[P@]([C]1[CH][CH][CH][CH]1)c1ccccc1.C[C@H]([C@@H](O)c1ccccc1)N(C)[P@]([C]1[CH][CH][CH][CH]1)c1ccccc1.[B].[B].[Fe+2].
What is the InChIKey of CID 23650451?
The InChIKey is QKQXSHYTZMJNIX-BFYMZCRZSA-N. The full InChI is InChI=1S/2C21H23NOP.2B.Fe/c2*1-17(21(23)18-11-5-3-6-12-18)22(2)24(20-15-9-10-16-20)19-13-7-4-8-14-19;;;/h2*3-17,21,23H,1-2H3;;;/q;;;;+2/t2*17-,21-,24+;;;/m11.../s1.
What are the key properties of CID 23650451?
CID 23650451 has a molecular weight of 750.26 g/mol, XLogP of 7.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23650451 is sourced from PubChem (CID 23650451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).