2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile

C56H40N6 — CID 157175807

IUPAC2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1N(c1ccccc1)c1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)ccc2C#N)c1
InChIInChI=1S/C56H40N6/c57-41-43-34-36-53(59(45-20-7-1-8-21-45)46-22-9-2-10-23-46)39-55(43)61(49-28-15-5-16-29-49)51-32-19-33-52(38-51)62(50-30-17-6-18-31-50)56-40-54(37-35-44(56)42-58)60(47-24-11-3-12-25-47)48-26-13-4-14-27-48/h1-40H
InChIKeyPCGGACQFVALRBW-UHFFFAOYSA-N
MW796.98 g/mol
LogP15.31
Rot. Bonds12

About 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile

2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile (PubChem CID 157175807) has the molecular formula C56H40N6 and a molecular weight of 796.98 g/mol. Its IUPAC name is 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile.

Molecular Properties

Compound Name2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile
PubChem CID157175807
Molecular FormulaC56H40N6
Molecular Weight796.98 g/mol
Exact Mass796.33
IUPAC Name2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1N(c1ccccc1)c1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)ccc2C#N)c1
InChIInChI=1S/C56H40N6/c57-41-43-34-36-53(59(45-20-7-1-8-21-45)46-22-9-2-10-23-46)39-55(43)61(49-28-15-5-16-29-49)51-32-19-33-52(38-51)62(50-30-17-6-18-31-50)56-40-54(37-35-44(56)42-58)60(47-24-11-3-12-25-47)48-26-13-4-14-27-48/h1-40H
InChIKeyPCGGACQFVALRBW-UHFFFAOYSA-N
XLogP15.31
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.98
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-bis(N-phenylanilino)benzene-1,3-dicarbonitrile
CID 156903762
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile
CID 122435878
4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 158926819
2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
1-N,2-N-diphenyl-1-N,2-N-bis[4-(N-phenylanilino)phenyl]benzene-1,2-diamine
CID 24872736
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
CID 72534390
2-(N-[23-(N-(2-cyanophenyl)anilino)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]anilino)benzonitrile
CID 155360200

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile?
The IUPAC name of 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile (CID 157175807) is 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile.
What is the SMILES notation for 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile?
The canonical SMILES for 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile is N#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1N(c1ccccc1)c1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)ccc2C#N)c1.
What is the InChIKey of 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile?
The InChIKey is PCGGACQFVALRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N6/c57-41-43-34-36-53(59(45-20-7-1-8-21-45)46-22-9-2-10-23-46)39-55(43)61(49-28-15-5-16-29-49)51-32-19-33-52(38-51)62(50-30-17-6-18-31-50)56-40-54(37-35-44(56)42-58)60(47-24-11-3-12-25-47)48-26-13-4-14-27-48/h1-40H.
What are the key properties of 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile?
2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile has a molecular weight of 796.98 g/mol, XLogP of 15.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile is sourced from PubChem (CID 157175807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).