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

C90H99N9S3 — CID 51051148

IUPAC2-[[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
SMILESCCCCCCCCCCCCn1c2ccc(/C=C/c3ccc(C=C(C#N)C#N)s3)cc2c2c1c1c3cc(/C=C/c4ccc(C=C(C#N)C#N)s4)ccc3n(CCCCCCCCCCCC)c1c1c3cc(/C=C/c4ccc(C=C(C#N)C#N)s4)ccc3n(CCCCCCCCCCCC)c21
InChIInChI=1S/C90H99N9S3/c1-4-7-10-13-16-19-22-25-28-31-52-97-82-49-37-67(34-40-73-43-46-76(100-73)55-70(61-91)62-92)58-79(82)85-88(97)86-80-59-68(35-41-74-44-47-77(101-74)56-71(63-93)64-94)38-50-83(80)98(53-32-29-26-23-20-17-14-11-8-5-2)90(86)87-81-60-69(36-42-75-45-48-78(102-75)57-72(65-95)66-96)39-51-84(81)99(89(85)87)54-33-30-27-24-21-18-15-12-9-6-3/h34-51,55-60H,4-33,52-54H2,1-3H3/b40-34+,41-35+,42-36+
InChIKeyLJLDDMOCPYLWGC-JFYSOECKSA-N
MW1403.05 g/mol
LogP27.76
Rot. Bonds42

About 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

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 (PubChem CID 51051148) has the molecular formula C90H99N9S3 and a molecular weight of 1403.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID51051148
Molecular FormulaC90H99N9S3
Molecular Weight1403.05 g/mol
Exact Mass1401.72
IUPAC Name2-[[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
SMILESCCCCCCCCCCCCn1c2ccc(/C=C/c3ccc(C=C(C#N)C#N)s3)cc2c2c1c1c3cc(/C=C/c4ccc(C=C(C#N)C#N)s4)ccc3n(CCCCCCCCCCCC)c1c1c3cc(/C=C/c4ccc(C=C(C#N)C#N)s4)ccc3n(CCCCCCCCCCCC)c21
InChIInChI=1S/C90H99N9S3/c1-4-7-10-13-16-19-22-25-28-31-52-97-82-49-37-67(34-40-73-43-46-76(100-73)55-70(61-91)62-92)58-79(82)85-88(97)86-80-59-68(35-41-74-44-47-77(101-74)56-71(63-93)64-94)38-50-83(80)98(53-32-29-26-23-20-17-14-11-8-5-2)90(86)87-81-60-69(36-42-75-45-48-78(102-75)57-72(65-95)66-96)39-51-84(81)99(89(85)87)54-33-30-27-24-21-18-15-12-9-6-3/h34-51,55-60H,4-33,52-54H2,1-3H3/b40-34+,41-35+,42-36+
InChIKeyLJLDDMOCPYLWGC-JFYSOECKSA-N
XLogP27.76
TPSA157.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.05
LogP ≤ 527.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016
3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
CID 139088492
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
CID 101105073
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-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]benzaldehyde
CID 143088809
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
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole
CID 59288529
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
2-[[5-[(E)-2-[4-[11-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenyl]-3-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)-9-methylindolo[3,2-b]carbazol-5-yl]phenyl]ethenyl]thiophen-2-yl]methylidene]propanedinitrile
CID 88551452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCn1c2ccc(/C=C/c3ccc(C=C(C#N)C#N)s3)cc2c2c1c1c3cc(/C=C/c4ccc(C=C(C#N)C#N)s4)ccc3n(CCCCCCCCCCCC)c1c1c3cc(/C=C/c4ccc(C=C(C#N)C#N)s4)ccc3n(CCCCCCCCCCCC)c21.
What is the InChIKey of 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?
The InChIKey is LJLDDMOCPYLWGC-JFYSOECKSA-N. The full InChI is InChI=1S/C90H99N9S3/c1-4-7-10-13-16-19-22-25-28-31-52-97-82-49-37-67(34-40-73-43-46-76(100-73)55-70(61-91)62-92)58-79(82)85-88(97)86-80-59-68(35-41-74-44-47-77(101-74)56-71(63-93)64-94)38-50-83(80)98(53-32-29-26-23-20-17-14-11-8-5-2)90(86)87-81-60-69(36-42-75-45-48-78(102-75)57-72(65-95)66-96)39-51-84(81)99(89(85)87)54-33-30-27-24-21-18-15-12-9-6-3/h34-51,55-60H,4-33,52-54H2,1-3H3/b40-34+,41-35+,42-36+.
What are the key properties of 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?
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 has a molecular weight of 1403.05 g/mol, XLogP of 27.76, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51051148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).