2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile

C18H9N3 — CID 20612939

IUPAC2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile
SMILESC=C=C=C=C=CN(C=C=C=C=C=C)/C=C/C=C(C#N)C#N
InChIInChI=1S/C18H9N3/c1-3-5-7-9-13-21(14-10-8-6-4-2)15-11-12-18(16-19)17-20/h11-15H,1-2H2/b15-11+
InChIKeyQMWNPFXCZOTAOP-RVDMUPIBSA-N
MW267.29 g/mol
LogP3.30
Rot. Bonds4

About 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile

2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile (PubChem CID 20612939) has the molecular formula C18H9N3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile
PubChem CID20612939
Molecular FormulaC18H9N3
Molecular Weight267.29 g/mol
Exact Mass267.08
IUPAC Name2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile
SMILESC=C=C=C=C=CN(C=C=C=C=C=C)/C=C/C=C(C#N)C#N
InChIInChI=1S/C18H9N3/c1-3-5-7-9-13-21(14-10-8-6-4-2)15-11-12-18(16-19)17-20/h11-15H,1-2H2/b15-11+
InChIKeyQMWNPFXCZOTAOP-RVDMUPIBSA-N
XLogP3.30
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile
CID 54191205
2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile
CID 54099191
nona-2,3,4,5,6,7,8-heptaenenitrile
CID 71426857
2-[(E)-3-[bis(2-ethylhexyl)amino]prop-2-enylidene]propanedinitrile
CID 25093776
2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile
CID 163800941
2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile
CID 12631472
2-(3-hydroxybut-2-enylidene)propanedinitrile
CID 71439504
7-(methoxymethoxy)hepta-1,2,3,4,5-pentaene
CID 122436055
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate
CID 89309917
(2Z,4E)-2-bromohexa-2,4-dienenitrile
CID 24851488
1-fluorohexa-1,2,3,4,5-pentaene
CID 71426861

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile (CID 20612939) is 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile is C=C=C=C=C=CN(C=C=C=C=C=C)/C=C/C=C(C#N)C#N.
What is the InChIKey of 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile?
The InChIKey is QMWNPFXCZOTAOP-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H9N3/c1-3-5-7-9-13-21(14-10-8-6-4-2)15-11-12-18(16-19)17-20/h11-15H,1-2H2/b15-11+.
What are the key properties of 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile has a molecular weight of 267.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[bis(hexa-1,2,3,4,5-pentaenyl)amino]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 20612939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).