4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline

C34H26N3+ — CID 177414101

IUPAC4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline
SMILESCn1c(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccccc2)[n+]2ccccc12
InChIInChI=1S/C34H26N3/c1-35-32(34(28-13-5-2-6-14-28)36-26-12-11-19-33(35)36)25-22-27-20-23-31(24-21-27)37(29-15-7-3-8-16-29)30-17-9-4-10-18-30/h2-21,23-24,26H,1H3/q+1
InChIKeyCFGUBTCJFOHHLD-UHFFFAOYSA-N
MW476.60 g/mol
LogP7.30
Rot. Bonds4

About 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline

4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline (PubChem CID 177414101) has the molecular formula C34H26N3+ and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline
PubChem CID177414101
Molecular FormulaC34H26N3+
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline
SMILESCn1c(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccccc2)[n+]2ccccc12
InChIInChI=1S/C34H26N3/c1-35-32(34(28-13-5-2-6-14-28)36-26-12-11-19-33(35)36)25-22-27-20-23-31(24-21-27)37(29-15-7-3-8-16-29)30-17-9-4-10-18-30/h2-21,23-24,26H,1H3/q+1
InChIKeyCFGUBTCJFOHHLD-UHFFFAOYSA-N
XLogP7.30
TPSA12.27 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038
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
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
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,1-N,4-N-triphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59738711
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
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
tris(1,1'-biphenyl);N,N-diphenylaniline
CID 175290151
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
N-[4-[4-(N-[4-[4-(4-ethynylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-[4-[4-(4-ethynylphenyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161124774
2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
CID 141072177

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline (CID 177414101) is 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline is Cn1c(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccccc2)[n+]2ccccc12.
What is the InChIKey of 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline?
The InChIKey is CFGUBTCJFOHHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N3/c1-35-32(34(28-13-5-2-6-14-28)36-26-12-11-19-33(35)36)25-22-27-20-23-31(24-21-27)37(29-15-7-3-8-16-29)30-17-9-4-10-18-30/h2-21,23-24,26H,1H3/q+1.
What are the key properties of 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline?
4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline has a molecular weight of 476.60 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline is sourced from PubChem (CID 177414101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).