2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene

C93H108S6 — CID 46702753

IUPAC2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(/C=C/c4cccs4)s3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(/C=C/c5cccs5)s4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(/C=C/c4cccs4)s3)ccc2-1
InChIInChI=1S/C93H108S6/c1-7-13-19-25-55-91(56-26-20-14-8-2)79-64-67(82-52-46-73(97-82)43-40-70-34-31-61-94-70)37-49-76(79)85-88(91)86-77-50-38-68(83-53-47-74(98-83)44-41-71-35-32-62-95-71)65-80(77)92(57-27-21-15-9-3,58-28-22-16-10-4)90(86)87-78-51-39-69(84-54-48-75(99-84)45-42-72-36-33-63-96-72)66-81(78)93(89(85)87,59-29-23-17-11-5)60-30-24-18-12-6/h31-54,61-66H,7-30,55-60H2,1-6H3/b43-40+,44-41+,45-42+
InChIKeyMFKKWWIEPKIPPV-GCGJDDBKSA-N
MW1418.29 g/mol
LogP32.19
Rot. Bonds39

About 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene

2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene (PubChem CID 46702753) has the molecular formula C93H108S6 and a molecular weight of 1418.29 g/mol. Its IUPAC name is 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene.

Molecular Properties

Compound Name2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
PubChem CID46702753
Molecular FormulaC93H108S6
Molecular Weight1418.29 g/mol
Exact Mass1416.68
IUPAC Name2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(/C=C/c4cccs4)s3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(/C=C/c5cccs5)s4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(/C=C/c4cccs4)s3)ccc2-1
InChIInChI=1S/C93H108S6/c1-7-13-19-25-55-91(56-26-20-14-8-2)79-64-67(82-52-46-73(97-82)43-40-70-34-31-61-94-70)37-49-76(79)85-88(91)86-77-50-38-68(83-53-47-74(98-83)44-41-71-35-32-62-95-71)65-80(77)92(57-27-21-15-9-3,58-28-22-16-10-4)90(86)87-78-51-39-69(84-54-48-75(99-84)45-42-72-36-33-63-96-72)66-81(78)93(89(85)87,59-29-23-17-11-5)60-30-24-18-12-6/h31-54,61-66H,7-30,55-60H2,1-6H3/b43-40+,44-41+,45-42+
InChIKeyMFKKWWIEPKIPPV-GCGJDDBKSA-N
XLogP32.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001418.29
LogP ≤ 532.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene with MolForge

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Related Compounds

4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[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-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline
CID 139250441
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 46702929
2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene
CID 137380529
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059094
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
(3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione
CID 90059162
2-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439

Frequently Asked Questions

What is the IUPAC name of 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
The IUPAC name of 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene (CID 46702753) is 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene.
What is the SMILES notation for 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
The canonical SMILES for 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene is CCCCCCC1(CCCCCC)c2cc(-c3ccc(/C=C/c4cccs4)s3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(-c4ccc(/C=C/c5cccs5)s4)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(-c3ccc(/C=C/c4cccs4)s3)ccc2-1.
What is the InChIKey of 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
The InChIKey is MFKKWWIEPKIPPV-GCGJDDBKSA-N. The full InChI is InChI=1S/C93H108S6/c1-7-13-19-25-55-91(56-26-20-14-8-2)79-64-67(82-52-46-73(97-82)43-40-70-34-31-61-94-70)37-49-76(79)85-88(91)86-77-50-38-68(83-53-47-74(98-83)44-41-71-35-32-62-95-71)65-80(77)92(57-27-21-15-9-3,58-28-22-16-10-4)90(86)87-78-51-39-69(84-54-48-75(99-84)45-42-72-36-33-63-96-72)66-81(78)93(89(85)87,59-29-23-17-11-5)60-30-24-18-12-6/h31-54,61-66H,7-30,55-60H2,1-6H3/b43-40+,44-41+,45-42+.
What are the key properties of 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene has a molecular weight of 1418.29 g/mol, XLogP of 32.19, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene is sourced from PubChem (CID 46702753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).