4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline

C54H39N9O2 — CID 132528581

IUPAC4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline
SMILESC(=C/c1nc2ccccc2o1)\c1ccc(Cn2cc(-c3ccc(N(c4ccccc4)c4ccc(-c5cn(Cc6ccc(/C=C/c7nc8ccccc8o7)cc6)nn5)cc4)cc3)nn2)cc1
InChIInChI=1S/C54H39N9O2/c1-2-8-44(9-3-1)63(45-28-24-42(25-29-45)49-36-61(59-57-49)34-40-18-14-38(15-19-40)22-32-53-55-47-10-4-6-12-51(47)64-53)46-30-26-43(27-31-46)50-37-62(60-58-50)35-41-20-16-39(17-21-41)23-33-54-56-48-11-5-7-13-52(48)65-54/h1-33,36-37H,34-35H2/b32-22+,33-23+
InChIKeyNMFOUVPLQMXYSA-VDTYKYKFSA-N
MW845.97 g/mol
LogP12.39
Rot. Bonds13

About 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline

4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline (PubChem CID 132528581) has the molecular formula C54H39N9O2 and a molecular weight of 845.97 g/mol. Its IUPAC name is 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline
PubChem CID132528581
Molecular FormulaC54H39N9O2
Molecular Weight845.97 g/mol
Exact Mass845.32
IUPAC Name4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline
SMILESC(=C/c1nc2ccccc2o1)\c1ccc(Cn2cc(-c3ccc(N(c4ccccc4)c4ccc(-c5cn(Cc6ccc(/C=C/c7nc8ccccc8o7)cc6)nn5)cc4)cc3)nn2)cc1
InChIInChI=1S/C54H39N9O2/c1-2-8-44(9-3-1)63(45-28-24-42(25-29-45)49-36-61(59-57-49)34-40-18-14-38(15-19-40)22-32-53-55-47-10-4-6-12-51(47)64-53)46-30-26-43(27-31-46)50-37-62(60-58-50)35-41-20-16-39(17-21-41)23-33-54-56-48-11-5-7-13-52(48)65-54/h1-33,36-37H,34-35H2/b32-22+,33-23+
InChIKeyNMFOUVPLQMXYSA-VDTYKYKFSA-N
XLogP12.39
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.97
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline with MolForge

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Related Compounds

4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325
4-(2-benzo[f][1,3]benzoxazol-2-ylethenyl)-N,N-diphenylaniline
CID 70180312
4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 59970337
4-[2-(1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3147188
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3723624
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 74005289
N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethyl]aniline
CID 76639574
N-phenyl-N-[4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]phenyl]-4-(2-phenylethyl)aniline
CID 59987784
N-phenyl-N-(4-phenylphenyl)-4-[(E)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]aniline
CID 58715854
1-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-N-[4-(2-phenylethenyl)phenyl]-4-N-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 59048165

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline?
The IUPAC name of 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline (CID 132528581) is 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline is C(=C/c1nc2ccccc2o1)\c1ccc(Cn2cc(-c3ccc(N(c4ccccc4)c4ccc(-c5cn(Cc6ccc(/C=C/c7nc8ccccc8o7)cc6)nn5)cc4)cc3)nn2)cc1.
What is the InChIKey of 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline?
The InChIKey is NMFOUVPLQMXYSA-VDTYKYKFSA-N. The full InChI is InChI=1S/C54H39N9O2/c1-2-8-44(9-3-1)63(45-28-24-42(25-29-45)49-36-61(59-57-49)34-40-18-14-38(15-19-40)22-32-53-55-47-10-4-6-12-51(47)64-53)46-30-26-43(27-31-46)50-37-62(60-58-50)35-41-20-16-39(17-21-41)23-33-54-56-48-11-5-7-13-52(48)65-54/h1-33,36-37H,34-35H2/b32-22+,33-23+.
What are the key properties of 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline?
4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline has a molecular weight of 845.97 g/mol, XLogP of 12.39, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]-N-[4-[1-[[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]methyl]triazol-4-yl]phenyl]-N-phenylaniline is sourced from PubChem (CID 132528581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).