4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile

C39H37N — CID 167162665

IUPAC4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(-c3cccc(CC(C)(C)c4cccc(-c5ccc(C#N)cc5)c4)c3)cc2)cc1
InChIInChI=1S/C39H37N/c1-38(2,3)36-22-20-31(21-23-36)30-16-18-33(19-17-30)34-9-6-8-29(24-34)26-39(4,5)37-11-7-10-35(25-37)32-14-12-28(27-40)13-15-32/h6-25H,26H2,1-5H3
InChIKeyWHJUZMHQSKCWDX-UHFFFAOYSA-N
MW519.73 g/mol
LogP10.38
Rot. Bonds6

About 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile

4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile (PubChem CID 167162665) has the molecular formula C39H37N and a molecular weight of 519.73 g/mol. Its IUPAC name is 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile
PubChem CID167162665
Molecular FormulaC39H37N
Molecular Weight519.73 g/mol
Exact Mass519.29
IUPAC Name4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(-c3cccc(CC(C)(C)c4cccc(-c5ccc(C#N)cc5)c4)c3)cc2)cc1
InChIInChI=1S/C39H37N/c1-38(2,3)36-22-20-31(21-23-36)30-16-18-33(19-17-30)34-9-6-8-29(24-34)26-39(4,5)37-11-7-10-35(25-37)32-14-12-28(27-40)13-15-32/h6-25H,26H2,1-5H3
InChIKeyWHJUZMHQSKCWDX-UHFFFAOYSA-N
XLogP10.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile (CID 167162665) is 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile is CC(C)(C)c1ccc(-c2ccc(-c3cccc(CC(C)(C)c4cccc(-c5ccc(C#N)cc5)c4)c3)cc2)cc1.
What is the InChIKey of 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile?
The InChIKey is WHJUZMHQSKCWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N/c1-38(2,3)36-22-20-31(21-23-36)30-16-18-33(19-17-30)34-9-6-8-29(24-34)26-39(4,5)37-11-7-10-35(25-37)32-14-12-28(27-40)13-15-32/h6-25H,26H2,1-5H3.
What are the key properties of 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile?
4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile has a molecular weight of 519.73 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[3-[4-(4-tert-butylphenyl)phenyl]phenyl]-2-methylpropan-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 167162665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).