tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate

C42H67F6N4P — CID 172867632

IUPACtris[4-(dibutylamino)phenyl]azanium hexafluorophosphate
SMILESCCCCN(CCCC)c1ccc([NH+](c2ccc(N(CCCC)CCCC)cc2)c2ccc(N(CCCC)CCCC)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C42H66N4.F6P/c1-7-13-31-43(32-14-8-2)37-19-25-40(26-20-37)46(41-27-21-38(22-28-41)44(33-15-9-3)34-16-10-4)42-29-23-39(24-30-42)45(35-17-11-5)36-18-12-6;1-7(2,3,4,5)6/h19-30H,7-18,31-36H2,1-6H3;/q;-1/p+1
InChIKeyRAXDQOJJGPUQMQ-UHFFFAOYSA-O
MW772.99 g/mol
LogP14.47
Rot. Bonds24

About tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate

tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate (PubChem CID 172867632) has the molecular formula C42H67F6N4P and a molecular weight of 772.99 g/mol. Its IUPAC name is tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate.

Molecular Properties

Compound Nametris[4-(dibutylamino)phenyl]azanium hexafluorophosphate
PubChem CID172867632
Molecular FormulaC42H67F6N4P
Molecular Weight772.99 g/mol
Exact Mass772.50
IUPAC Nametris[4-(dibutylamino)phenyl]azanium hexafluorophosphate
SMILESCCCCN(CCCC)c1ccc([NH+](c2ccc(N(CCCC)CCCC)cc2)c2ccc(N(CCCC)CCCC)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C42H66N4.F6P/c1-7-13-31-43(32-14-8-2)37-19-25-40(26-20-37)46(41-27-21-38(22-28-41)44(33-15-9-3)34-16-10-4)42-29-23-39(24-30-42)45(35-17-11-5)36-18-12-6;1-7(2,3,4,5)6/h19-30H,7-18,31-36H2,1-6H3;/q;-1/p+1
InChIKeyRAXDQOJJGPUQMQ-UHFFFAOYSA-O
XLogP14.47
TPSA14.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 514.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)
CID 19975040
[4-[bis[4-(dihexylamino)phenyl]azaniumyl]phenyl]-bis[4-(dihexylamino)phenyl]azanium dichlorate
CID 22360469
N,N-dibutyl-4-fluoroaniline
CID 15399711
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium
CID 21301840
4-fluoro-N,N-dioctylaniline
CID 91747748
4-[nonyl(pentyl)amino]phenol
CID 174874757
1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
CID 58480980
1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 139438578
4-(dibutylamino)benzaldehyde
CID 605391

Frequently Asked Questions

What is the IUPAC name of tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate?
The IUPAC name of tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate (CID 172867632) is tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate.
What is the SMILES notation for tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate?
The canonical SMILES for tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate is CCCCN(CCCC)c1ccc([NH+](c2ccc(N(CCCC)CCCC)cc2)c2ccc(N(CCCC)CCCC)cc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate?
The InChIKey is RAXDQOJJGPUQMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H66N4.F6P/c1-7-13-31-43(32-14-8-2)37-19-25-40(26-20-37)46(41-27-21-38(22-28-41)44(33-15-9-3)34-16-10-4)42-29-23-39(24-30-42)45(35-17-11-5)36-18-12-6;1-7(2,3,4,5)6/h19-30H,7-18,31-36H2,1-6H3;/q;-1/p+1.
What are the key properties of tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate?
tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate has a molecular weight of 772.99 g/mol, XLogP of 14.47, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate is sourced from PubChem (CID 172867632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).