(2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one

C86H120N2O2S3 — CID 130304667

IUPAC(2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one
SMILESCCCCCCCCC(CCCCCCCC)CCCN1/C(=C2\C(=O)c3cc(CCCC)c(-c4ccc(-c5cc6sc7cc(-c8ccc(C)cc8)sc7c6s5)cc4)cc3N2CCCC(CCCCCCCC)CCCCCCCC)C(=O)c2cc(CCCC)c(C)cc21
InChIInChI=1S/C86H120N2O2S3/c1-9-15-21-25-29-33-39-65(40-34-30-26-22-16-10-2)43-37-55-87-75-57-64(8)70(45-19-13-5)58-73(75)83(89)81(87)82-84(90)74-59-71(46-20-14-6)72(60-76(74)88(82)56-38-44-66(41-35-31-27-23-17-11-3)42-36-32-28-24-18-12-4)67-51-53-69(54-52-67)78-62-80-86(93-78)85-79(91-80)61-77(92-85)68-49-47-63(7)48-50-68/h47-54,57-62,65-66H,9-46,55-56H2,1-8H3/b82-81+
InChIKeyGIXOQKZHBZPBSU-HZQSNCGTSA-N
MW1310.12 g/mol
LogP28.19
Rot. Bonds45

About (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one

(2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one (PubChem CID 130304667) has the molecular formula C86H120N2O2S3 and a molecular weight of 1310.12 g/mol. Its IUPAC name is (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one.

Molecular Properties

Compound Name(2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one
PubChem CID130304667
Molecular FormulaC86H120N2O2S3
Molecular Weight1310.12 g/mol
Exact Mass1308.85
IUPAC Name(2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one
SMILESCCCCCCCCC(CCCCCCCC)CCCN1/C(=C2\C(=O)c3cc(CCCC)c(-c4ccc(-c5cc6sc7cc(-c8ccc(C)cc8)sc7c6s5)cc4)cc3N2CCCC(CCCCCCCC)CCCCCCCC)C(=O)c2cc(CCCC)c(C)cc21
InChIInChI=1S/C86H120N2O2S3/c1-9-15-21-25-29-33-39-65(40-34-30-26-22-16-10-2)43-37-55-87-75-57-64(8)70(45-19-13-5)58-73(75)83(89)81(87)82-84(90)74-59-71(46-20-14-6)72(60-76(74)88(82)56-38-44-66(41-35-31-27-23-17-11-3)42-36-32-28-24-18-12-4)67-51-53-69(54-52-67)78-62-80-86(93-78)85-79(91-80)61-77(92-85)68-49-47-63(7)48-50-68/h47-54,57-62,65-66H,9-46,55-56H2,1-8H3/b82-81+
InChIKeyGIXOQKZHBZPBSU-HZQSNCGTSA-N
XLogP28.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.12
LogP ≤ 528.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(3-decyltridecyl)-4,8-difluoro-5-methyl-1-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]pyrrolo[3,4-f]isoindole-3,7-dione
CID 130304831
2-(2-decyltetradecyl)-4-methyl-7-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)isoindole-1,3-dione
CID 59523056
4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione
CID 130313585
4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione
CID 142749692
(4E)-12-bromo-4-[12-bromo-6-(4-decylhexadecyl)-5-oxo-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-4-ylidene]-6-(4-decylhexadecyl)-11,15-dithia-6-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10(14),12-pentaen-5-one
CID 134164025
4-[10-[10-[2,5-bis(2-hexyldecyl)-3,6-dioxo-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrol-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,5-bis(2-hexyldecyl)-1-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89426815
1,4-dibutyl-2,5-bis[4-(2-ethyl-4-methylphenyl)phenyl]benzene
CID 155761642
1,4-bis[2-[4-(2-hexyldecyl)phenoxy]ethyl]-3-methyl-6-(11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)pyrrolo[3,2-b]pyrrole-2,5-dione;(3E)-1-(4-decyltetradecyl)-3-[1-(4-decyltetradecyl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-methylindol-2-one;6-[4-dodecyl-5-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-methylthieno[3,2-b]thiophene-2,5-dione
CID 158530492
1-dodecan-2-yl-4-dodecyl-5-[4-(4-methylphenyl)phenyl]-2-[4-(4-pentylphenyl)phenyl]benzene
CID 123744117
2-(2,5-dihexyl-4-methylphenyl)-6-methylnaphthalene;methane
CID 157345850
1-methyl-4-[4-(4-methylphenyl)phenyl]-2,5-dipropylbenzene
CID 59821643
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901

Frequently Asked Questions

What is the IUPAC name of (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one?
The IUPAC name of (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one (CID 130304667) is (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one.
What is the SMILES notation for (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one?
The canonical SMILES for (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one is CCCCCCCCC(CCCCCCCC)CCCN1/C(=C2\C(=O)c3cc(CCCC)c(-c4ccc(-c5cc6sc7cc(-c8ccc(C)cc8)sc7c6s5)cc4)cc3N2CCCC(CCCCCCCC)CCCCCCCC)C(=O)c2cc(CCCC)c(C)cc21.
What is the InChIKey of (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one?
The InChIKey is GIXOQKZHBZPBSU-HZQSNCGTSA-N. The full InChI is InChI=1S/C86H120N2O2S3/c1-9-15-21-25-29-33-39-65(40-34-30-26-22-16-10-2)43-37-55-87-75-57-64(8)70(45-19-13-5)58-73(75)83(89)81(87)82-84(90)74-59-71(46-20-14-6)72(60-76(74)88(82)56-38-44-66(41-35-31-27-23-17-11-3)42-36-32-28-24-18-12-4)67-51-53-69(54-52-67)78-62-80-86(93-78)85-79(91-80)61-77(92-85)68-49-47-63(7)48-50-68/h47-54,57-62,65-66H,9-46,55-56H2,1-8H3/b82-81+.
What are the key properties of (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one?
(2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one has a molecular weight of 1310.12 g/mol, XLogP of 28.19, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one is sourced from PubChem (CID 130304667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).