2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile

C16H12N2 — CID 575621

IUPAC2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
SMILESN#CC(C#N)=CC=CC=CC=Cc1ccccc1
InChIInChI=1S/C16H12N2/c17-13-16(14-18)12-6-3-1-2-5-9-15-10-7-4-8-11-15/h1-12H
InChIKeyHPVVZFHDTASVFI-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.79
Rot. Bonds4

About 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile

2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile (PubChem CID 575621) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile.

Molecular Properties

Compound Name2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
PubChem CID575621
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
SMILESN#CC(C#N)=CC=CC=CC=Cc1ccccc1
InChIInChI=1S/C16H12N2/c17-13-16(14-18)12-6-3-1-2-5-9-15-10-7-4-8-11-15/h1-12H
InChIKeyHPVVZFHDTASVFI-UHFFFAOYSA-N
XLogP3.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
3-methyl-10-phenyldeca-3,5,7,9-tetraen-2-one
CID 71404219
(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
(2Z,4E)-2-ethenyl-5-phenylpenta-2,4-dienenitrile
CID 12034343
but-2-ene;5-phenylpenta-2,4-dienenitrile
CID 158887815
2-[3-(2-fluorophenyl)prop-2-enylidene]propanedinitrile
CID 57349829
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 5382806
2-[3-[4-(diethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 71442310
(2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile
CID 155814868

Frequently Asked Questions

What is the IUPAC name of 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile?
The IUPAC name of 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile (CID 575621) is 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile.
What is the SMILES notation for 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile?
The canonical SMILES for 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile is N#CC(C#N)=CC=CC=CC=Cc1ccccc1.
What is the InChIKey of 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile?
The InChIKey is HPVVZFHDTASVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c17-13-16(14-18)12-6-3-1-2-5-9-15-10-7-4-8-11-15/h1-12H.
What are the key properties of 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile?
2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile has a molecular weight of 232.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile is sourced from PubChem (CID 575621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).