N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline

C36H31N3+2 — CID 177045461

IUPACN,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
SMILESC[n+]1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc[n+](C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H31N3/c1-37-24-20-32(21-25-37)30-10-16-35(17-11-30)39(34-14-8-29(9-15-34)28-6-4-3-5-7-28)36-18-12-31(13-19-36)33-22-26-38(2)27-23-33/h3-27H,1-2H3/q+2
InChIKeyWOBCXIUCTMXRDX-UHFFFAOYSA-N
MW505.67 g/mol
LogP7.81
Rot. Bonds6

About N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline

N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline (PubChem CID 177045461) has the molecular formula C36H31N3+2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
PubChem CID177045461
Molecular FormulaC36H31N3+2
Molecular Weight505.67 g/mol
Exact Mass505.25
IUPAC NameN,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
SMILESC[n+]1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc[n+](C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H31N3/c1-37-24-20-32(21-25-37)30-10-16-35(17-11-30)39(34-14-8-29(9-15-34)28-6-4-3-5-7-28)36-18-12-31(13-19-36)33-22-26-38(2)27-23-33/h3-27H,1-2H3/q+2
InChIKeyWOBCXIUCTMXRDX-UHFFFAOYSA-N
XLogP7.81
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N-tris(4-phenylphenyl)-4-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 89266505
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline;4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159709491
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 58876469
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 160679121
N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,4-diphenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159598544
1-N,1-N-diphenyl-4-N-[4-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59601029
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 158445844
1-N-phenyl-4-N,4-N-bis(4-phenylphenyl)-1-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 59742279
1-N,1-N,4-N-triphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59738711
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-[4-[4-(N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 59510908
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline?
The IUPAC name of N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline (CID 177045461) is N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline.
What is the SMILES notation for N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline?
The canonical SMILES for N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline is C[n+]1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc[n+](C)cc4)cc3)cc2)cc1.
What is the InChIKey of N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline?
The InChIKey is WOBCXIUCTMXRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3/c1-37-24-20-32(21-25-37)30-10-16-35(17-11-30)39(34-14-8-29(9-15-34)28-6-4-3-5-7-28)36-18-12-31(13-19-36)33-22-26-38(2)27-23-33/h3-27H,1-2H3/q+2.
What are the key properties of N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline?
N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline has a molecular weight of 505.67 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline is sourced from PubChem (CID 177045461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).