4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile

C22H24N2 — CID 10591528

IUPAC4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
SMILESCCCCCC#Cc1cc(C#N)c(C#N)cc1C#CCCCCC
InChIInChI=1S/C22H24N2/c1-3-5-7-9-11-13-19-15-21(17-23)22(18-24)16-20(19)14-12-10-8-6-4-2/h15-16H,3-10H2,1-2H3
InChIKeyJNCKRKUVIMXKHO-UHFFFAOYSA-N
MW316.45 g/mol
LogP5.29
Rot. Bonds6

About 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile

4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile (PubChem CID 10591528) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
PubChem CID10591528
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
SMILESCCCCCC#Cc1cc(C#N)c(C#N)cc1C#CCCCCC
InChIInChI=1S/C22H24N2/c1-3-5-7-9-11-13-19-15-21(17-23)22(18-24)16-20(19)14-12-10-8-6-4-2/h15-16H,3-10H2,1-2H3
InChIKeyJNCKRKUVIMXKHO-UHFFFAOYSA-N
XLogP5.29
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile
CID 10682782
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
4-amino-3-dec-1-ynylbenzonitrile
CID 66988799
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
4,5-dimethyl-2-oct-1-ynylaniline
CID 86095171
6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 10534492
4-fluoro-1-methoxy-2-oct-1-ynylbenzene
CID 146003413
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile (CID 10591528) is 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile is CCCCCC#Cc1cc(C#N)c(C#N)cc1C#CCCCCC.
What is the InChIKey of 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile?
The InChIKey is JNCKRKUVIMXKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-3-5-7-9-11-13-19-15-21(17-23)22(18-24)16-20(19)14-12-10-8-6-4-2/h15-16H,3-10H2,1-2H3.
What are the key properties of 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile?
4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile has a molecular weight of 316.45 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 10591528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).