3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile

C73H67N3 — CID 122374370

IUPAC3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C73H67N3/c1-71(2,3)56-40-30-53(31-41-56)68-66(51-36-46-63(47-37-51)75(59-22-14-10-15-23-59)60-24-16-11-17-25-60)65(50-74)67(52-38-48-64(49-39-52)76(61-26-18-12-19-27-61)62-28-20-13-21-29-62)69(54-32-42-57(43-33-54)72(4,5)6)70(68)55-34-44-58(45-35-55)73(7,8)9/h10-49H,1-9H3
InChIKeyRJHGDJFOZREURL-UHFFFAOYSA-N
MW986.36 g/mol
LogP20.73
Rot. Bonds11

About 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile

3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile (PubChem CID 122374370) has the molecular formula C73H67N3 and a molecular weight of 986.36 g/mol. Its IUPAC name is 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile.

Molecular Properties

Compound Name3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
PubChem CID122374370
Molecular FormulaC73H67N3
Molecular Weight986.36 g/mol
Exact Mass985.53
IUPAC Name3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C73H67N3/c1-71(2,3)56-40-30-53(31-41-56)68-66(51-36-46-63(47-37-51)75(59-22-14-10-15-23-59)60-24-16-11-17-25-60)65(50-74)67(52-38-48-64(49-39-52)76(61-26-18-12-19-27-61)62-28-20-13-21-29-62)69(54-32-42-57(43-33-54)72(4,5)6)70(68)55-34-44-58(45-35-55)73(7,8)9/h10-49H,1-9H3
InChIKeyRJHGDJFOZREURL-UHFFFAOYSA-N
XLogP20.73
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.36
LogP ≤ 520.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
4-tert-butyl-N,N-diphenylaniline
CID 11312667
2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 140728590
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 156546852
2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile
CID 167289625
N-(4-tert-butylphenyl)-4-methyl-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89067836
4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[2-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]propan-2-yl]phenyl]aniline
CID 158713141
N-(4-tert-butylphenyl)-4-[(E)-3-[4-(N-(4-tert-butylphenyl)anilino)phenyl]but-2-en-2-yl]-N-phenylaniline
CID 157179618
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile?
The IUPAC name of 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile (CID 122374370) is 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile.
What is the SMILES notation for 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile?
The canonical SMILES for 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile is CC(C)(C)c1ccc(-c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C#N)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile?
The InChIKey is RJHGDJFOZREURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H67N3/c1-71(2,3)56-40-30-53(31-41-56)68-66(51-36-46-63(47-37-51)75(59-22-14-10-15-23-59)60-24-16-11-17-25-60)65(50-74)67(52-38-48-64(49-39-52)76(61-26-18-12-19-27-61)62-28-20-13-21-29-62)69(54-32-42-57(43-33-54)72(4,5)6)70(68)55-34-44-58(45-35-55)73(7,8)9/h10-49H,1-9H3.
What are the key properties of 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile?
3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile has a molecular weight of 986.36 g/mol, XLogP of 20.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile is sourced from PubChem (CID 122374370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).