2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile

C30H34N4 — CID 175009338

IUPAC2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
SMILESCC(c1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1)c1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1
InChIInChI=1S/C30H34N4/c1-20(21-10-23(27(2,3)16-31)14-24(11-21)28(4,5)17-32)22-12-25(29(6,7)18-33)15-26(13-22)30(8,9)19-34/h10-15,20H,1-9H3
InChIKeyZEWPVIXMAABIKK-UHFFFAOYSA-N
MW450.63 g/mol
LogP7.04
Rot. Bonds6

About 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile

2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile (PubChem CID 175009338) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
PubChem CID175009338
Molecular FormulaC30H34N4
Molecular Weight450.63 g/mol
Exact Mass450.28
IUPAC Name2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
SMILESCC(c1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1)c1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1
InChIInChI=1S/C30H34N4/c1-20(21-10-23(27(2,3)16-31)14-24(11-21)28(4,5)17-32)22-12-25(29(6,7)18-33)15-26(13-22)30(8,9)19-34/h10-15,20H,1-9H3
InChIKeyZEWPVIXMAABIKK-UHFFFAOYSA-N
XLogP7.04
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile
CID 58298494
CID 172764303
CID 172764303
2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
CID 123133827
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile
CID 58298501
5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile
CID 172625485
2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile
CID 168794824
2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652
2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
CID 54144613
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile
CID 175934226

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile (CID 175009338) is 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile is CC(c1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1)c1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile?
The InChIKey is ZEWPVIXMAABIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4/c1-20(21-10-23(27(2,3)16-31)14-24(11-21)28(4,5)17-32)22-12-25(29(6,7)18-33)15-26(13-22)30(8,9)19-34/h10-15,20H,1-9H3.
What are the key properties of 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile?
2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile has a molecular weight of 450.63 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 175009338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).