(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one

C98H104N8O2S2 — CID 102341320

IUPAC(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
SMILESCCCCC(CC)Cc1cc(-c2ccc3c(c2)N(CC(CC)CCCC)C(=O)/C3=C2/C(=O)N(CC(CC)CCCC)c3cc(-c4cc(CC(CC)CCCC)c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)s4)ccc32)sc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C98H104N8O2S2/c1-9-17-33-65(13-5)57-79-61-85(109-89(79)69-45-49-75(50-46-69)95-101-91(71-37-25-21-26-38-71)99-92(102-95)72-39-27-22-28-40-72)77-53-55-81-83(59-77)105(63-67(15-7)35-19-11-3)97(107)87(81)88-82-56-54-78(60-84(82)106(98(88)108)64-68(16-8)36-20-12-4)86-62-80(58-66(14-6)34-18-10-2)90(110-86)70-47-51-76(52-48-70)96-103-93(73-41-29-23-30-42-73)100-94(104-96)74-43-31-24-32-44-74/h21-32,37-56,59-62,65-68H,9-20,33-36,57-58,63-64H2,1-8H3/b88-87+
InChIKeyHHXKUUJIRMRJAA-BZXFYNACSA-N
MW1490.10 g/mol
LogP26.40
Rot. Bonds34

About (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one

(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one (PubChem CID 102341320) has the molecular formula C98H104N8O2S2 and a molecular weight of 1490.10 g/mol. Its IUPAC name is (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one.

Molecular Properties

Compound Name(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
PubChem CID102341320
Molecular FormulaC98H104N8O2S2
Molecular Weight1490.10 g/mol
Exact Mass1488.77
IUPAC Name(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
SMILESCCCCC(CC)Cc1cc(-c2ccc3c(c2)N(CC(CC)CCCC)C(=O)/C3=C2/C(=O)N(CC(CC)CCCC)c3cc(-c4cc(CC(CC)CCCC)c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)s4)ccc32)sc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C98H104N8O2S2/c1-9-17-33-65(13-5)57-79-61-85(109-89(79)69-45-49-75(50-46-69)95-101-91(71-37-25-21-26-38-71)99-92(102-95)72-39-27-22-28-40-72)77-53-55-81-83(59-77)105(63-67(15-7)35-19-11-3)97(107)87(81)88-82-56-54-78(60-84(82)106(98(88)108)64-68(16-8)36-20-12-4)86-62-80(58-66(14-6)34-18-10-2)90(110-86)70-47-51-76(52-48-70)96-103-93(73-41-29-23-30-42-73)100-94(104-96)74-43-31-24-32-44-74/h21-32,37-56,59-62,65-68H,9-20,33-36,57-58,63-64H2,1-8H3/b88-87+
InChIKeyHHXKUUJIRMRJAA-BZXFYNACSA-N
XLogP26.40
TPSA117.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001490.10
LogP ≤ 526.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one with MolForge

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Related Compounds

(3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
CID 176730904
CID 89197009
CID 89197009
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 118041374
3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione
CID 118103749
1,5-bis(2-decyltetradecyl)-3-[5-[9-(2-ethylhexyl)carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)pyrrolo[2,3-f]indole-2,6-dione
CID 158244463
(3E)-3-[6-(5-tert-butylthiophen-2-yl)-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-6-[5-(2,3-diphenyl-10-propan-2-ylphenanthro[9,10-b]furan-5-yl)thiophen-2-yl]-1-(2-hexyldecyl)indol-2-one
CID 129109710
7,18-bis(2-ethylhexyl)-11,22-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 122395305
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one
CID 123896713
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
CID 123238591

Frequently Asked Questions

What is the IUPAC name of (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?
The IUPAC name of (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one (CID 102341320) is (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one.
What is the SMILES notation for (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?
The canonical SMILES for (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one is CCCCC(CC)Cc1cc(-c2ccc3c(c2)N(CC(CC)CCCC)C(=O)/C3=C2/C(=O)N(CC(CC)CCCC)c3cc(-c4cc(CC(CC)CCCC)c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)s4)ccc32)sc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?
The InChIKey is HHXKUUJIRMRJAA-BZXFYNACSA-N. The full InChI is InChI=1S/C98H104N8O2S2/c1-9-17-33-65(13-5)57-79-61-85(109-89(79)69-45-49-75(50-46-69)95-101-91(71-37-25-21-26-38-71)99-92(102-95)72-39-27-22-28-40-72)77-53-55-81-83(59-77)105(63-67(15-7)35-19-11-3)97(107)87(81)88-82-56-54-78(60-84(82)106(98(88)108)64-68(16-8)36-20-12-4)86-62-80(58-66(14-6)34-18-10-2)90(110-86)70-47-51-76(52-48-70)96-103-93(73-41-29-23-30-42-73)100-94(104-96)74-43-31-24-32-44-74/h21-32,37-56,59-62,65-68H,9-20,33-36,57-58,63-64H2,1-8H3/b88-87+.
What are the key properties of (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one?
(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one has a molecular weight of 1490.10 g/mol, XLogP of 26.40, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one is sourced from PubChem (CID 102341320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).