2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile

C38H36N8S — CID 42638988

IUPAC2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile
SMILESCCCCCCn1c(/C=C/c2ccc3sc4ccc(/C=C/c5nc(C#N)c(C#N)n5CCCCCC)cc4c3c2)nc(C#N)c1C#N
InChIInChI=1S/C38H36N8S/c1-3-5-7-9-19-45-33(25-41)31(23-39)43-37(45)17-13-27-11-15-35-29(21-27)30-22-28(12-16-36(30)47-35)14-18-38-44-32(24-40)34(26-42)46(38)20-10-8-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3/b17-13+,18-14+
InChIKeySLGLSDHMSOLBAE-HBKJEHTGSA-N
MW636.83 g/mol
LogP9.44
Rot. Bonds14

About 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile

2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile (PubChem CID 42638988) has the molecular formula C38H36N8S and a molecular weight of 636.83 g/mol. Its IUPAC name is 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile
PubChem CID42638988
Molecular FormulaC38H36N8S
Molecular Weight636.83 g/mol
Exact Mass636.28
IUPAC Name2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile
SMILESCCCCCCn1c(/C=C/c2ccc3sc4ccc(/C=C/c5nc(C#N)c(C#N)n5CCCCCC)cc4c3c2)nc(C#N)c1C#N
InChIInChI=1S/C38H36N8S/c1-3-5-7-9-19-45-33(25-41)31(23-39)43-37(45)17-13-27-11-15-35-29(21-27)30-22-28(12-16-36(30)47-35)14-18-38-44-32(24-40)34(26-42)46(38)20-10-8-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3/b17-13+,18-14+
InChIKeySLGLSDHMSOLBAE-HBKJEHTGSA-N
XLogP9.44
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[5-[4-[5-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile
CID 42639160
4-[(E)-2-[5-[(E)-2-[14,23-bis[(E)-2-[5-[(E)-2-(4-cyanophenyl)ethenyl]thiophen-2-yl]ethenyl]-9,18,27-tridodecyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]ethenyl]thiophen-2-yl]ethenyl]benzonitrile
CID 51051338
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
CID 101105073
3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
CID 139088492
2-[[5-[(E)-2-[14,23-bis[(E)-2-[5-(2,2-dicyanoethenyl)thiophen-2-yl]ethenyl]-9,18,27-tridodecyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile
CID 51051148
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
3-(9-butylcarbazol-3-yl)prop-2-enenitrile
CID 174814508
5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
CID 82205814
1-nonylimidazole-4,5-dicarbonitrile
CID 112595489
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
1-octadecyl-2-(2-phenylethenyl)benzimidazole
CID 4153645
3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid
CID 101442258

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile (CID 42638988) is 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile is CCCCCCn1c(/C=C/c2ccc3sc4ccc(/C=C/c5nc(C#N)c(C#N)n5CCCCCC)cc4c3c2)nc(C#N)c1C#N.
What is the InChIKey of 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile?
The InChIKey is SLGLSDHMSOLBAE-HBKJEHTGSA-N. The full InChI is InChI=1S/C38H36N8S/c1-3-5-7-9-19-45-33(25-41)31(23-39)43-37(45)17-13-27-11-15-35-29(21-27)30-22-28(12-16-36(30)47-35)14-18-38-44-32(24-40)34(26-42)46(38)20-10-8-6-4-2/h11-18,21-22H,3-10,19-20H2,1-2H3/b17-13+,18-14+.
What are the key properties of 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile?
2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile has a molecular weight of 636.83 g/mol, XLogP of 9.44, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 42638988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).