4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline

C74H54N6 — CID 102173771

IUPAC4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)n4-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C74H54N6/c1-7-19-63(20-8-1)77(64-21-9-2-10-22-64)69-47-39-57(40-48-69)55-31-35-61(36-32-55)73-75-76-74(62-37-33-56(34-38-62)58-41-49-70(50-42-58)78(65-23-11-3-12-24-65)66-25-13-4-14-26-66)80(73)72-53-45-60(46-54-72)59-43-51-71(52-44-59)79(67-27-15-5-16-28-67)68-29-17-6-18-30-68/h1-54H
InChIKeyYYIHUKDQDQQSEC-UHFFFAOYSA-N
MW1027.29 g/mol
LogP20.01
Rot. Bonds15

About 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline

4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline (PubChem CID 102173771) has the molecular formula C74H54N6 and a molecular weight of 1027.29 g/mol. Its IUPAC name is 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline
PubChem CID102173771
Molecular FormulaC74H54N6
Molecular Weight1027.29 g/mol
Exact Mass1026.44
IUPAC Name4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)n4-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C74H54N6/c1-7-19-63(20-8-1)77(64-21-9-2-10-22-64)69-47-39-57(40-48-69)55-31-35-61(36-32-55)73-75-76-74(62-37-33-56(34-38-62)58-41-49-70(50-42-58)78(65-23-11-3-12-24-65)66-25-13-4-14-26-66)80(73)72-53-45-60(46-54-72)59-43-51-71(52-44-59)79(67-27-15-5-16-28-67)68-29-17-6-18-30-68/h1-54H
InChIKeyYYIHUKDQDQQSEC-UHFFFAOYSA-N
XLogP20.01
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.29
LogP ≤ 520.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-4-yl]-N,N-diphenylaniline
CID 102388194
N,N-diphenyl-4-[2-[2-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]phenyl]phenyl]aniline
CID 59501541
4-[2-[2-[4-[5-(4-naphthalen-2-ylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59501483
1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 162077719
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-[4-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 158321968
N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]aniline
CID 19708505
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 160833805
N,4-bis(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 90296019
N-[4-[2-[2-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59501492
4-phenyl-N-[4-(2-phenylbenzimidazol-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 154031427
3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole
CID 58489447
N-[4-[4-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 156545419

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline (CID 102173771) is 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)n4-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline?
The InChIKey is YYIHUKDQDQQSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54N6/c1-7-19-63(20-8-1)77(64-21-9-2-10-22-64)69-47-39-57(40-48-69)55-31-35-61(36-32-55)73-75-76-74(62-37-33-56(34-38-62)58-41-49-70(50-42-58)78(65-23-11-3-12-24-65)66-25-13-4-14-26-66)80(73)72-53-45-60(46-54-72)59-43-51-71(52-44-59)79(67-27-15-5-16-28-67)68-29-17-6-18-30-68/h1-54H.
What are the key properties of 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline?
4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline has a molecular weight of 1027.29 g/mol, XLogP of 20.01, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,5-bis[4-[4-(N-phenylanilino)phenyl]phenyl]-1,2,4-triazol-3-yl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 102173771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).