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

C80H55N5S4 — CID 122431413

IUPAC2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile
SMILESN#Cc1cc(N(c2ccc(Sc3ccccc3)cc2)c2ccc(Sc3ccccc3)cc2)ccc1-c1cccc(N(c2ccccc2)c2cccc(-c3ccc(N(c4ccc(Sc5ccccc5)cc4)c4ccc(Sc5ccccc5)cc4)cc3C#N)c2)c1
InChIInChI=1S/C80H55N5S4/c81-56-60-54-69(83(63-32-42-75(43-33-63)86-71-24-8-2-9-25-71)64-34-44-76(45-35-64)87-72-26-10-3-11-27-72)40-50-79(60)58-18-16-22-67(52-58)85(62-20-6-1-7-21-62)68-23-17-19-59(53-68)80-51-41-70(55-61(80)57-82)84(65-36-46-77(47-37-65)88-73-28-12-4-13-29-73)66-38-48-78(49-39-66)89-74-30-14-5-15-31-74/h1-55H
InChIKeyADYAYZNVVMHHGT-UHFFFAOYSA-N
MW1214.62 g/mol
LogP23.78
Rot. Bonds19

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

2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile (PubChem CID 122431413) has the molecular formula C80H55N5S4 and a molecular weight of 1214.62 g/mol. Its IUPAC name is 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile.

Molecular Properties

Compound Name2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile
PubChem CID122431413
Molecular FormulaC80H55N5S4
Molecular Weight1214.62 g/mol
Exact Mass1213.33
IUPAC Name2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile
SMILESN#Cc1cc(N(c2ccc(Sc3ccccc3)cc2)c2ccc(Sc3ccccc3)cc2)ccc1-c1cccc(N(c2ccccc2)c2cccc(-c3ccc(N(c4ccc(Sc5ccccc5)cc4)c4ccc(Sc5ccccc5)cc4)cc3C#N)c2)c1
InChIInChI=1S/C80H55N5S4/c81-56-60-54-69(83(63-32-42-75(43-33-63)86-71-24-8-2-9-25-71)64-34-44-76(45-35-64)87-72-26-10-3-11-27-72)40-50-79(60)58-18-16-22-67(52-58)85(62-20-6-1-7-21-62)68-23-17-19-59(53-68)80-51-41-70(55-61(80)57-82)84(65-36-46-77(47-37-65)88-73-28-12-4-13-29-73)66-38-48-78(49-39-66)89-74-30-14-5-15-31-74/h1-55H
InChIKeyADYAYZNVVMHHGT-UHFFFAOYSA-N
XLogP23.78
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.62
LogP ≤ 523.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile with MolForge

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Related Compounds

1-N,1-N,4-N-triphenyl-4-N-[3-[3-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 131863770
2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
N,N-diphenyl-3-[2-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58729717
3-(2-phenylphenyl)-N,N-bis[4-[4-(4-phenylphenyl)phenyl]phenyl]aniline
CID 146665629
2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile
CID 157175807
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384
N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391
3-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline;3-phenyl-N-(4-phenylphenyl)-N-[4-[2-(3-phenylphenyl)phenyl]phenyl]aniline;3-phenyl-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)phenyl]phenyl]aniline
CID 161496261
N,N-diphenyl-3-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 118689272
3-[4-(N-phenylanilino)phenyl]-N-[4-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 126502501

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile?
The IUPAC name of 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile (CID 122431413) is 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile.
What is the SMILES notation for 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile?
The canonical SMILES for 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile is N#Cc1cc(N(c2ccc(Sc3ccccc3)cc2)c2ccc(Sc3ccccc3)cc2)ccc1-c1cccc(N(c2ccccc2)c2cccc(-c3ccc(N(c4ccc(Sc5ccccc5)cc4)c4ccc(Sc5ccccc5)cc4)cc3C#N)c2)c1.
What is the InChIKey of 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile?
The InChIKey is ADYAYZNVVMHHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H55N5S4/c81-56-60-54-69(83(63-32-42-75(43-33-63)86-71-24-8-2-9-25-71)64-34-44-76(45-35-64)87-72-26-10-3-11-27-72)40-50-79(60)58-18-16-22-67(52-58)85(62-20-6-1-7-21-62)68-23-17-19-59(53-68)80-51-41-70(55-61(80)57-82)84(65-36-46-77(47-37-65)88-73-28-12-4-13-29-73)66-38-48-78(49-39-66)89-74-30-14-5-15-31-74/h1-55H.
What are the key properties of 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile?
2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile has a molecular weight of 1214.62 g/mol, XLogP of 23.78, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile is sourced from PubChem (CID 122431413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).