N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine

C54H63AlN12O3 — CID 139238237

IUPACN-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cc(C)cc(-n2nc3ccccc3n2)c1O[Al](Oc1c(CN(CC)CC)cc(C)cc1-n1nc2ccccc2n1)Oc1c(CN(CC)CC)cc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/3C18H22N4O.Al/c3*1-4-21(5-2)12-14-10-13(3)11-17(18(14)23)22-19-15-8-6-7-9-16(15)20-22;/h3*6-11,23H,4-5,12H2,1-3H3;/q;;;+3/p-3
InChIKeyJPFLEBYJGSWXTF-UHFFFAOYSA-K
MW955.16 g/mol
LogP9.86
Rot. Bonds21

About N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine

N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine (PubChem CID 139238237) has the molecular formula C54H63AlN12O3 and a molecular weight of 955.16 g/mol. Its IUPAC name is N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine
PubChem CID139238237
Molecular FormulaC54H63AlN12O3
Molecular Weight955.16 g/mol
Exact Mass954.50
IUPAC NameN-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cc(C)cc(-n2nc3ccccc3n2)c1O[Al](Oc1c(CN(CC)CC)cc(C)cc1-n1nc2ccccc2n1)Oc1c(CN(CC)CC)cc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/3C18H22N4O.Al/c3*1-4-21(5-2)12-14-10-13(3)11-17(18(14)23)22-19-15-8-6-7-9-16(15)20-22;/h3*6-11,23H,4-5,12H2,1-3H3;/q;;;+3/p-3
InChIKeyJPFLEBYJGSWXTF-UHFFFAOYSA-K
XLogP9.86
TPSA129.54 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.16
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine (CID 139238237) is N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine is CCN(CC)Cc1cc(C)cc(-n2nc3ccccc3n2)c1O[Al](Oc1c(CN(CC)CC)cc(C)cc1-n1nc2ccccc2n1)Oc1c(CN(CC)CC)cc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine?
The InChIKey is JPFLEBYJGSWXTF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H22N4O.Al/c3*1-4-21(5-2)12-14-10-13(3)11-17(18(14)23)22-19-15-8-6-7-9-16(15)20-22;/h3*6-11,23H,4-5,12H2,1-3H3;/q;;;+3/p-3.
What are the key properties of N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine?
N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine has a molecular weight of 955.16 g/mol, XLogP of 9.86, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzotriazol-2-yl)-2-bis[2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-methylphenoxy]alumanyloxy-5-methylphenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 139238237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).