2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile

C63H44N6 — CID 167289625

IUPAC2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile
SMILESN#Cc1c(-c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C63H44N6/c64-43-58-61(46-31-37-55(38-32-46)67(49-19-7-1-8-20-49)50-21-9-2-10-22-50)59(44-65)63(48-35-41-57(42-36-48)69(53-27-15-5-16-28-53)54-29-17-6-18-30-54)60(45-66)62(58)47-33-39-56(40-34-47)68(51-23-11-3-12-24-51)52-25-13-4-14-26-52/h1-5,7-17,19-42H,6,18H2
InChIKeyAHLVQGCELATOQK-UHFFFAOYSA-N
MW885.09 g/mol
LogP16.61
Rot. Bonds12

About 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile

2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile (PubChem CID 167289625) has the molecular formula C63H44N6 and a molecular weight of 885.09 g/mol. Its IUPAC name is 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile
PubChem CID167289625
Molecular FormulaC63H44N6
Molecular Weight885.09 g/mol
Exact Mass884.36
IUPAC Name2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile
SMILESN#Cc1c(-c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C63H44N6/c64-43-58-61(46-31-37-55(38-32-46)67(49-19-7-1-8-20-49)50-21-9-2-10-22-50)59(44-65)63(48-35-41-57(42-36-48)69(53-27-15-5-16-28-53)54-29-17-6-18-30-54)60(45-66)62(58)47-33-39-56(40-34-47)68(51-23-11-3-12-24-51)52-25-13-4-14-26-52/h1-5,7-17,19-42H,6,18H2
InChIKeyAHLVQGCELATOQK-UHFFFAOYSA-N
XLogP16.61
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.09
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
1-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-diphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]benzene-1,4-diamine
CID 71017943
N-cyclohexa-1,5-dien-1-yl-N-(cyclohexen-1-yl)-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 131995472
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 122374370
N-cyclohexa-1,5-dien-1-yl-N-phenyl-6-[(E)-2-[6-(N-phenylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-amine
CID 145410466
4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
CID 90833683
4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile
CID 140917277
N-cyclohexa-1,5-dien-1-yl-4-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 90939241
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile (CID 167289625) is 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile is N#Cc1c(-c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile?
The InChIKey is AHLVQGCELATOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44N6/c64-43-58-61(46-31-37-55(38-32-46)67(49-19-7-1-8-20-49)50-21-9-2-10-22-50)59(44-65)63(48-35-41-57(42-36-48)69(53-27-15-5-16-28-53)54-29-17-6-18-30-54)60(45-66)62(58)47-33-39-56(40-34-47)68(51-23-11-3-12-24-51)52-25-13-4-14-26-52/h1-5,7-17,19-42H,6,18H2.
What are the key properties of 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile?
2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile has a molecular weight of 885.09 g/mol, XLogP of 16.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 167289625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).