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

C56H39N5 — CID 122435878

IUPAC2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc(-c2ccccc2C#N)c1N(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H39N5/c57-40-42-18-13-15-28-52(42)54-30-17-31-55(53-29-16-14-19-43(53)41-58)56(54)61(50-36-32-48(33-37-50)59(44-20-5-1-6-21-44)45-22-7-2-8-23-45)51-38-34-49(35-39-51)60(46-24-9-3-10-25-46)47-26-11-4-12-27-47/h1-39H
InChIKeySQYPERZMRMUUQP-UHFFFAOYSA-N
MW781.96 g/mol
LogP15.17
Rot. Bonds11

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

2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile (PubChem CID 122435878) has the molecular formula C56H39N5 and a molecular weight of 781.96 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile
PubChem CID122435878
Molecular FormulaC56H39N5
Molecular Weight781.96 g/mol
Exact Mass781.32
IUPAC Name2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc(-c2ccccc2C#N)c1N(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H39N5/c57-40-42-18-13-15-28-52(42)54-30-17-31-55(53-29-16-14-19-43(53)41-58)56(54)61(50-36-32-48(33-37-50)59(44-20-5-1-6-21-44)45-22-7-2-8-23-45)51-38-34-49(35-39-51)60(46-24-9-3-10-25-46)47-26-11-4-12-27-47/h1-39H
InChIKeySQYPERZMRMUUQP-UHFFFAOYSA-N
XLogP15.17
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
2,6-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 90132236
2-(N-(4-fluoranthen-3-ylphenyl)anilino)benzonitrile
CID 118410708
2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile
CID 157175807
4,6-bis(N-phenylanilino)benzene-1,3-dicarbonitrile
CID 156903762
9,20-bis[4-(N-phenylanilino)phenyl]hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile
CID 59805341
2-[3-[4-(N-[4-[9-phenyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]phenyl]anilino)phenyl]phenyl]benzonitrile
CID 130352968
2-[4-(dipropylamino)phenyl]benzonitrile
CID 118401021
1-N,3-N-bis(2,6-diphenylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 164813761
2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile
CID 122430970
N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121386996
2-[2-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847250

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile (CID 122435878) is 2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile is N#Cc1ccccc1-c1cccc(-c2ccccc2C#N)c1N(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile?
The InChIKey is SQYPERZMRMUUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N5/c57-40-42-18-13-15-28-52(42)54-30-17-31-55(53-29-16-14-19-43(53)41-58)56(54)61(50-36-32-48(33-37-50)59(44-20-5-1-6-21-44)45-22-7-2-8-23-45)51-38-34-49(35-39-51)60(46-24-9-3-10-25-46)47-26-11-4-12-27-47/h1-39H.
What are the key properties of 2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile?
2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile has a molecular weight of 781.96 g/mol, XLogP of 15.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile is sourced from PubChem (CID 122435878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).