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

C105H114N6S3 — CID 51051338

IUPAC4-[(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
SMILESCCCCCCCCCCCCn1c2ccc(/C=C/c3ccc(/C=C/c4ccc(C#N)cc4)s3)cc2c2c1c1c3cc(/C=C/c4ccc(/C=C/c5ccc(C#N)cc5)s4)ccc3n(CCCCCCCCCCCC)c1c1c3cc(/C=C/c4ccc(/C=C/c5ccc(C#N)cc5)s4)ccc3n(CCCCCCCCCCCC)c21
InChIInChI=1S/C105H114N6S3/c1-4-7-10-13-16-19-22-25-28-31-70-109-97-67-52-82(49-58-91-64-61-88(112-91)55-46-79-34-40-85(76-106)41-35-79)73-94(97)100-103(109)101-95-74-83(50-59-92-65-62-89(113-92)56-47-80-36-42-86(77-107)43-37-80)53-68-98(95)110(71-32-29-26-23-20-17-14-11-8-5-2)105(101)102-96-75-84(51-60-93-66-63-90(114-93)57-48-81-38-44-87(78-108)45-39-81)54-69-99(96)111(104(100)102)72-33-30-27-24-21-18-15-12-9-6-3/h34-69,73-75H,4-33,70-72H2,1-3H3/b55-46+,56-47+,57-48+,58-49+,59-50+,60-51+
InChIKeyUALRIWUNPFJYHY-GQMVHIPOSA-N
MW1556.31 g/mol
LogP32.59
Rot. Bonds45

About 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

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 (PubChem CID 51051338) has the molecular formula C105H114N6S3 and a molecular weight of 1556.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID51051338
Molecular FormulaC105H114N6S3
Molecular Weight1556.31 g/mol
Exact Mass1554.83
IUPAC Name4-[(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
SMILESCCCCCCCCCCCCn1c2ccc(/C=C/c3ccc(/C=C/c4ccc(C#N)cc4)s3)cc2c2c1c1c3cc(/C=C/c4ccc(/C=C/c5ccc(C#N)cc5)s4)ccc3n(CCCCCCCCCCCC)c1c1c3cc(/C=C/c4ccc(/C=C/c5ccc(C#N)cc5)s4)ccc3n(CCCCCCCCCCCC)c21
InChIInChI=1S/C105H114N6S3/c1-4-7-10-13-16-19-22-25-28-31-70-109-97-67-52-82(49-58-91-64-61-88(112-91)55-46-79-34-40-85(76-106)41-35-79)73-94(97)100-103(109)101-95-74-83(50-59-92-65-62-89(113-92)56-47-80-36-42-86(77-107)43-37-80)53-68-98(95)110(71-32-29-26-23-20-17-14-11-8-5-2)105(101)102-96-75-84(51-60-93-66-63-90(114-93)57-48-81-38-44-87(78-108)45-39-81)54-69-99(96)111(104(100)102)72-33-30-27-24-21-18-15-12-9-6-3/h34-69,73-75H,4-33,70-72H2,1-3H3/b55-46+,56-47+,57-48+,58-49+,59-50+,60-51+
InChIKeyUALRIWUNPFJYHY-GQMVHIPOSA-N
XLogP32.59
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001556.31
LogP ≤ 532.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 158260916
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
4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
CID 146276106
4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole
CID 59288529
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCn1c2ccc(/C=C/c3ccc(/C=C/c4ccc(C#N)cc4)s3)cc2c2c1c1c3cc(/C=C/c4ccc(/C=C/c5ccc(C#N)cc5)s4)ccc3n(CCCCCCCCCCCC)c1c1c3cc(/C=C/c4ccc(/C=C/c5ccc(C#N)cc5)s4)ccc3n(CCCCCCCCCCCC)c21.
What is the InChIKey of 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?
The InChIKey is UALRIWUNPFJYHY-GQMVHIPOSA-N. The full InChI is InChI=1S/C105H114N6S3/c1-4-7-10-13-16-19-22-25-28-31-70-109-97-67-52-82(49-58-91-64-61-88(112-91)55-46-79-34-40-85(76-106)41-35-79)73-94(97)100-103(109)101-95-74-83(50-59-92-65-62-89(113-92)56-47-80-36-42-86(77-107)43-37-80)53-68-98(95)110(71-32-29-26-23-20-17-14-11-8-5-2)105(101)102-96-75-84(51-60-93-66-63-90(114-93)57-48-81-38-44-87(78-108)45-39-81)54-69-99(96)111(104(100)102)72-33-30-27-24-21-18-15-12-9-6-3/h34-69,73-75H,4-33,70-72H2,1-3H3/b55-46+,56-47+,57-48+,58-49+,59-50+,60-51+.
What are the key properties of 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?
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 has a molecular weight of 1556.31 g/mol, XLogP of 32.59, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51051338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).