(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

C69H98N2O2S3 — CID 118041374

IUPAC(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
SMILESCCCCCCCCc1cc(-c2ccc3c(c2)N(CC(CCCCCC)CCCCCCCC)C(=O)/C3=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(C)ccc32)sc1-c1ccc(-c2cccs2)s1
InChIInChI=1S/C69H98N2O2S3/c1-7-12-17-22-25-30-36-53(34-28-20-15-10-4)50-70-59-47-52(6)40-42-57(59)65(68(70)72)66-58-43-41-55(48-60(58)71(69(66)73)51-54(35-29-21-16-11-5)37-31-26-23-18-13-8-2)64-49-56(38-32-27-24-19-14-9-3)67(76-64)63-45-44-62(75-63)61-39-33-46-74-61/h33,39-49,53-54H,7-32,34-38,50-51H2,1-6H3/b66-65+
InChIKeySKHVXGXEUZWCCW-AZGLQUJLSA-N
MW1083.76 g/mol
LogP22.36
Rot. Bonds38

About (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

(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 (PubChem CID 118041374) has the molecular formula C69H98N2O2S3 and a molecular weight of 1083.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118041374
Molecular FormulaC69H98N2O2S3
Molecular Weight1083.76 g/mol
Exact Mass1082.68
IUPAC Name(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
SMILESCCCCCCCCc1cc(-c2ccc3c(c2)N(CC(CCCCCC)CCCCCCCC)C(=O)/C3=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(C)ccc32)sc1-c1ccc(-c2cccs2)s1
InChIInChI=1S/C69H98N2O2S3/c1-7-12-17-22-25-30-36-53(34-28-20-15-10-4)50-70-59-47-52(6)40-42-57(59)65(68(70)72)66-58-43-41-55(48-60(58)71(69(66)73)51-54(35-29-21-16-11-5)37-31-26-23-18-13-8-2)64-49-56(38-32-27-24-19-14-9-3)67(76-64)63-45-44-62(75-63)61-39-33-46-74-61/h33,39-49,53-54H,7-32,34-38,50-51H2,1-6H3/b66-65+
InChIKeySKHVXGXEUZWCCW-AZGLQUJLSA-N
XLogP22.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.76
LogP ≤ 522.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one
CID 118667959
2,5-bis(2-decyltetradecyl)-4-[5-[5-(3-fluoro-4-thiophen-2-ylphenyl)thiophen-2-yl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122364529
1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098298
CID 159048507
CID 159048507
4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91174048
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
1,5-bis(2-ethylhexyl)-3,7-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[2,3-f]indole-2,6-dione
CID 89495736
ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione
CID 144623117
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
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
2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[4-(3-phenylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-(5-phenylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162201250

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCc1cc(-c2ccc3c(c2)N(CC(CCCCCC)CCCCCCCC)C(=O)/C3=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(C)ccc32)sc1-c1ccc(-c2cccs2)s1.
What is the InChIKey of (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?
The InChIKey is SKHVXGXEUZWCCW-AZGLQUJLSA-N. The full InChI is InChI=1S/C69H98N2O2S3/c1-7-12-17-22-25-30-36-53(34-28-20-15-10-4)50-70-59-47-52(6)40-42-57(59)65(68(70)72)66-58-43-41-55(48-60(58)71(69(66)73)51-54(35-29-21-16-11-5)37-31-26-23-18-13-8-2)64-49-56(38-32-27-24-19-14-9-3)67(76-64)63-45-44-62(75-63)61-39-33-46-74-61/h33,39-49,53-54H,7-32,34-38,50-51H2,1-6H3/b66-65+.
What are the key properties of (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?
(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 has a molecular weight of 1083.76 g/mol, XLogP of 22.36, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118041374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).