3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile

C26H24N2 — CID 14708503

IUPAC3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(CCCc2ccccc2)ccc(CCCc2ccccc2)c1C#N
InChIInChI=1S/C26H24N2/c27-19-25-23(15-7-13-21-9-3-1-4-10-21)17-18-24(26(25)20-28)16-8-14-22-11-5-2-6-12-22/h1-6,9-12,17-18H,7-8,13-16H2
InChIKeyBASCVOPSHHURLE-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.78
Rot. Bonds8

About 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile

3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile (PubChem CID 14708503) has the molecular formula C26H24N2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile
PubChem CID14708503
Molecular FormulaC26H24N2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Name3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(CCCc2ccccc2)ccc(CCCc2ccccc2)c1C#N
InChIInChI=1S/C26H24N2/c27-19-25-23(15-7-13-21-9-3-1-4-10-21)17-18-24(26(25)20-28)16-8-14-22-11-5-2-6-12-22/h1-6,9-12,17-18H,7-8,13-16H2
InChIKeyBASCVOPSHHURLE-UHFFFAOYSA-N
XLogP5.78
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
4-phenylbutylbenzene
CID 141301927
4-(8-phenyloctyl)benzonitrile
CID 21257462
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
2-(3-phenylpropyl)phenolate
CID 123450771
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627
cyanamide;3-phenylpropan-1-ol
CID 174483450
4-phenylbutyl cyanate
CID 118338492
benzene;2-phenylethylbenzene
CID 18982764

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile (CID 14708503) is 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile is N#Cc1c(CCCc2ccccc2)ccc(CCCc2ccccc2)c1C#N.
What is the InChIKey of 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile?
The InChIKey is BASCVOPSHHURLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2/c27-19-25-23(15-7-13-21-9-3-1-4-10-21)17-18-24(26(25)20-28)16-8-14-22-11-5-2-6-12-22/h1-6,9-12,17-18H,7-8,13-16H2.
What are the key properties of 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile?
3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile has a molecular weight of 364.49 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 14708503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).