N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C38H26AlF6NO6S2 — CID 16688537

IUPACN-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N([Al](Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C18H14O.C2F6NO4S2.Al/c2*19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h2*1-13,19H;;/q;;-1;+3/p-2
InChIKeyJHEGZBMZKFESMU-UHFFFAOYSA-L
MW797.73 g/mol
LogP9.80
Rot. Bonds11

About N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 16688537) has the molecular formula C38H26AlF6NO6S2 and a molecular weight of 797.73 g/mol. Its IUPAC name is N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID16688537
Molecular FormulaC38H26AlF6NO6S2
Molecular Weight797.73 g/mol
Exact Mass797.09
IUPAC NameN-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N([Al](Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C18H14O.C2F6NO4S2.Al/c2*19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h2*1-13,19H;;/q;;-1;+3/p-2
InChIKeyJHEGZBMZKFESMU-UHFFFAOYSA-L
XLogP9.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.73
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 16688537) is N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N([Al](Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is JHEGZBMZKFESMU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H14O.C2F6NO4S2.Al/c2*19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h2*1-13,19H;;/q;;-1;+3/p-2.
What are the key properties of N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 797.73 g/mol, XLogP of 9.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2,6-diphenylphenoxy)alumanyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 16688537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).