CID 56600603

C28H35F6IrN2O5S+ — CID 56600603

IUPAC—
SMILESCN[C@H](c1cccc(C(F)(F)F)c1)[C@H](NC)c1cccc(C(F)(F)F)c1.C[C]1[C](C)[C](C)[C](C)[C]1C.O.O=S(=O)([O-])[O-].[Ir+3]
InChIInChI=1S/C18H18F6N2.C10H15.Ir.H2O4S.H2O/c1-25-15(11-5-3-7-13(9-11)17(19,20)21)16(26-2)12-6-4-8-14(10-12)18(22,23)24;1-6-7(2)9(4)10(5)8(6)3;;1-5(2,3)4;/h3-10,15-16,25-26H,1-2H3;1-5H3;;(H2,1,2,3,4);1H2/q;;+3;;/p-2/t15-,16-;;;;/m1..../s1
InChIKeyUBCDLDIVILVUIZ-WOLYCILSSA-L
MW817.87 g/mol
LogP5.75
Rot. Bonds5

About CID 56600603

CID 56600603 (PubChem CID 56600603) has the molecular formula C28H35F6IrN2O5S+ and a molecular weight of 817.87 g/mol.

Molecular Properties

Compound NameCID 56600603
PubChem CID56600603
Molecular FormulaC28H35F6IrN2O5S+
Molecular Weight817.87 g/mol
Exact Mass818.18
IUPAC Name—
SMILESCN[C@H](c1cccc(C(F)(F)F)c1)[C@H](NC)c1cccc(C(F)(F)F)c1.C[C]1[C](C)[C](C)[C](C)[C]1C.O.O=S(=O)([O-])[O-].[Ir+3]
InChIInChI=1S/C18H18F6N2.C10H15.Ir.H2O4S.H2O/c1-25-15(11-5-3-7-13(9-11)17(19,20)21)16(26-2)12-6-4-8-14(10-12)18(22,23)24;1-6-7(2)9(4)10(5)8(6)3;;1-5(2,3)4;/h3-10,15-16,25-26H,1-2H3;1-5H3;;(H2,1,2,3,4);1H2/q;;+3;;/p-2/t15-,16-;;;;/m1..../s1
InChIKeyUBCDLDIVILVUIZ-WOLYCILSSA-L
XLogP5.75
TPSA135.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.87
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
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N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 14342384
2,2-difluoro-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 80605581
4-methyl-N-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 134952770
N-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-amine
CID 64718532
1-fluoro-N-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 105495799
N-methyl-1-(5-methylfuran-3-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 115850612
4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 43001289
1-(3-fluoro-5-methylphenyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 79697009
2-tert-butylsulfinyl-N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64651105
2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850671
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585

Frequently Asked Questions

What is the IUPAC name of CID 56600603?
The IUPAC name of CID 56600603 (CID 56600603) is not available.
What is the SMILES notation for CID 56600603?
The canonical SMILES for CID 56600603 is CN[C@H](c1cccc(C(F)(F)F)c1)[C@H](NC)c1cccc(C(F)(F)F)c1.C[C]1[C](C)[C](C)[C](C)[C]1C.O.O=S(=O)([O-])[O-].[Ir+3].
What is the InChIKey of CID 56600603?
The InChIKey is UBCDLDIVILVUIZ-WOLYCILSSA-L. The full InChI is InChI=1S/C18H18F6N2.C10H15.Ir.H2O4S.H2O/c1-25-15(11-5-3-7-13(9-11)17(19,20)21)16(26-2)12-6-4-8-14(10-12)18(22,23)24;1-6-7(2)9(4)10(5)8(6)3;;1-5(2,3)4;/h3-10,15-16,25-26H,1-2H3;1-5H3;;(H2,1,2,3,4);1H2/q;;+3;;/p-2/t15-,16-;;;;/m1..../s1.
What are the key properties of CID 56600603?
CID 56600603 has a molecular weight of 817.87 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56600603 is sourced from PubChem (CID 56600603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).