2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile

C42H30N4 — CID 90994167

IUPAC2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN(Cc2ccc(-c3ccccc3C#N)cc2)Cc2ccc(-c3ccccc3C#N)cc2)cc1
InChIInChI=1S/C42H30N4/c43-25-37-7-1-4-10-40(37)34-19-13-31(14-20-34)28-46(29-32-15-21-35(22-16-32)41-11-5-2-8-38(41)26-44)30-33-17-23-36(24-18-33)42-12-6-3-9-39(42)27-45/h1-24H,28-30H2
InChIKeyHHFKIUHBYUPLQG-UHFFFAOYSA-N
MW590.73 g/mol
LogP9.51
Rot. Bonds9

About 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile

2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile (PubChem CID 90994167) has the molecular formula C42H30N4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile
PubChem CID90994167
Molecular FormulaC42H30N4
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC Name2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN(Cc2ccc(-c3ccccc3C#N)cc2)Cc2ccc(-c3ccccc3C#N)cc2)cc1
InChIInChI=1S/C42H30N4/c43-25-37-7-1-4-10-40(37)34-19-13-31(14-20-34)28-46(29-32-15-21-35(22-16-32)41-11-5-2-8-38(41)26-44)30-33-17-23-36(24-18-33)42-12-6-3-9-39(42)27-45/h1-24H,28-30H2
InChIKeyHHFKIUHBYUPLQG-UHFFFAOYSA-N
XLogP9.51
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile (CID 90994167) is 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CN(Cc2ccc(-c3ccccc3C#N)cc2)Cc2ccc(-c3ccccc3C#N)cc2)cc1.
What is the InChIKey of 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile?
The InChIKey is HHFKIUHBYUPLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4/c43-25-37-7-1-4-10-40(37)34-19-13-31(14-20-34)28-46(29-32-15-21-35(22-16-32)41-11-5-2-8-38(41)26-44)30-33-17-23-36(24-18-33)42-12-6-3-9-39(42)27-45/h1-24H,28-30H2.
What are the key properties of 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile?
2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile has a molecular weight of 590.73 g/mol, XLogP of 9.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 90994167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).