6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium

C63H58N+ — CID 169054236

IUPAC6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCCc1cccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2-c2ccccc2)c1
InChIInChI=1S/C63H58N/c1-64(2,3)45-22-5-4-11-24-47-25-23-36-55(46-47)59-44-43-58(50-30-16-8-17-31-50)63(61(59)52-34-20-10-21-35-52)54-39-37-53(38-40-54)62-57(49-28-14-7-15-29-49)42-41-56(48-26-12-6-13-27-48)60(62)51-32-18-9-19-33-51/h6-10,12-21,23,25-44,46H,4-5,11,22,24,45H2,1-3H3/q+1
InChIKeyOEHPCUQNRHWVCU-UHFFFAOYSA-N
MW829.16 g/mol
LogP16.83
Rot. Bonds15

About 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium

6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium (PubChem CID 169054236) has the molecular formula C63H58N+ and a molecular weight of 829.16 g/mol. Its IUPAC name is 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium.

Molecular Properties

Compound Name6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium
PubChem CID169054236
Molecular FormulaC63H58N+
Molecular Weight829.16 g/mol
Exact Mass828.46
IUPAC Name6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCCc1cccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2-c2ccccc2)c1
InChIInChI=1S/C63H58N/c1-64(2,3)45-22-5-4-11-24-47-25-23-36-55(46-47)59-44-43-58(50-30-16-8-17-31-50)63(61(59)52-34-20-10-21-35-52)54-39-37-53(38-40-54)62-57(49-28-14-7-15-29-49)42-41-56(48-26-12-6-13-27-48)60(62)51-32-18-9-19-33-51/h6-10,12-21,23,25-44,46H,4-5,11,22,24,45H2,1-3H3/q+1
InChIKeyOEHPCUQNRHWVCU-UHFFFAOYSA-N
XLogP16.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.16
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium?
The IUPAC name of 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium (CID 169054236) is 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium.
What is the SMILES notation for 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium?
The canonical SMILES for 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium is C[N+](C)(C)CCCCCCc1cccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2-c2ccccc2)c1.
What is the InChIKey of 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium?
The InChIKey is OEHPCUQNRHWVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58N/c1-64(2,3)45-22-5-4-11-24-47-25-23-36-55(46-47)59-44-43-58(50-30-16-8-17-31-50)63(61(59)52-34-20-10-21-35-52)54-39-37-53(38-40-54)62-57(49-28-14-7-15-29-49)42-41-56(48-26-12-6-13-27-48)60(62)51-32-18-9-19-33-51/h6-10,12-21,23,25-44,46H,4-5,11,22,24,45H2,1-3H3/q+1.
What are the key properties of 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium?
6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium has a molecular weight of 829.16 g/mol, XLogP of 16.83, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium is sourced from PubChem (CID 169054236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).