4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile

C40H38N4 — CID 102267120

IUPAC4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(N(c3ccc(C#N)cc3)c3ccc(C#N)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C40H38N4/c1-39(2,3)31-11-19-35(20-12-31)44(36-21-13-32(14-22-36)40(4,5)6)38-25-23-37(24-26-38)43(33-15-7-29(27-41)8-16-33)34-17-9-30(28-42)10-18-34/h7-26H,1-6H3
InChIKeyICBLWPRNCQEGAE-UHFFFAOYSA-N
MW574.77 g/mol
LogP10.96
Rot. Bonds6

About 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile

4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile (PubChem CID 102267120) has the molecular formula C40H38N4 and a molecular weight of 574.77 g/mol. Its IUPAC name is 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
PubChem CID102267120
Molecular FormulaC40H38N4
Molecular Weight574.77 g/mol
Exact Mass574.31
IUPAC Name4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(N(c3ccc(C#N)cc3)c3ccc(C#N)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C40H38N4/c1-39(2,3)31-11-19-35(20-12-31)44(36-21-13-32(14-22-36)40(4,5)6)38-25-23-37(24-26-38)43(33-15-7-29(27-41)8-16-33)34-17-9-30(28-42)10-18-34/h7-26H,1-6H3
InChIKeyICBLWPRNCQEGAE-UHFFFAOYSA-N
XLogP10.96
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-chloropropan-2-yl)-N-[4-(2-chloropropan-2-yl)phenyl]anilino]benzonitrile
CID 123780810
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-(4-tert-butyl-N-[6-(N-(4-tert-butylphenyl)-4-cyanoanilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile
CID 174040199
4-tert-butyl-N,N-diphenylaniline
CID 11312667
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 122374370
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[21-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-14-(4-cyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzonitrile
CID 134507033

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile?
The IUPAC name of 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile (CID 102267120) is 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile.
What is the SMILES notation for 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile?
The canonical SMILES for 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile is CC(C)(C)c1ccc(N(c2ccc(N(c3ccc(C#N)cc3)c3ccc(C#N)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile?
The InChIKey is ICBLWPRNCQEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4/c1-39(2,3)31-11-19-35(20-12-31)44(36-21-13-32(14-22-36)40(4,5)6)38-25-23-37(24-26-38)43(33-15-7-29(27-41)8-16-33)34-17-9-30(28-42)10-18-34/h7-26H,1-6H3.
What are the key properties of 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile?
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile has a molecular weight of 574.77 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile is sourced from PubChem (CID 102267120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).