(3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one

C50H66N2O2S2 — CID 59584062

IUPAC(3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one
SMILESCCCCCCCCCCCCc1ccc(-c2ccc3c(c2)N(C)C(=O)/C3=C2/C(=O)N(C)c3cc(-c4ccc(CCCCCCCCCCCC)s4)ccc32)s1
InChIInChI=1S/C50H66N2O2S2/c1-5-7-9-11-13-15-17-19-21-23-25-39-29-33-45(55-39)37-27-31-41-43(35-37)51(3)49(53)47(41)48-42-32-28-38(36-44(42)52(4)50(48)54)46-34-30-40(56-46)26-24-22-20-18-16-14-12-10-8-6-2/h27-36H,5-26H2,1-4H3/b48-47+
InChIKeyAOPDXVQEMXDLFH-QJGAVIKSSA-N
MW791.22 g/mol
LogP14.93
Rot. Bonds24

About (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one

(3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one (PubChem CID 59584062) has the molecular formula C50H66N2O2S2 and a molecular weight of 791.22 g/mol. Its IUPAC name is (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one
PubChem CID59584062
Molecular FormulaC50H66N2O2S2
Molecular Weight791.22 g/mol
Exact Mass790.46
IUPAC Name(3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one
SMILESCCCCCCCCCCCCc1ccc(-c2ccc3c(c2)N(C)C(=O)/C3=C2/C(=O)N(C)c3cc(-c4ccc(CCCCCCCCCCCC)s4)ccc32)s1
InChIInChI=1S/C50H66N2O2S2/c1-5-7-9-11-13-15-17-19-21-23-25-39-29-33-45(55-39)37-27-31-41-43(35-37)51(3)49(53)47(41)48-42-32-28-38(36-44(42)52(4)50(48)54)46-34-30-40(56-46)26-24-22-20-18-16-14-12-10-8-6-2/h27-36H,5-26H2,1-4H3/b48-47+
InChIKeyAOPDXVQEMXDLFH-QJGAVIKSSA-N
XLogP14.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.22
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59629062
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione
CID 122398344
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
[9-[dimethyl(octyl)silyl]-2-[5-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)fluoren-9-yl]-dimethyl-octylsilane
CID 59806443
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102360094
7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149902
5,17-bis(5-octylthiophen-2-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 118288601
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478

Frequently Asked Questions

What is the IUPAC name of (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one (CID 59584062) is (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one is CCCCCCCCCCCCc1ccc(-c2ccc3c(c2)N(C)C(=O)/C3=C2/C(=O)N(C)c3cc(-c4ccc(CCCCCCCCCCCC)s4)ccc32)s1.
What is the InChIKey of (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one?
The InChIKey is AOPDXVQEMXDLFH-QJGAVIKSSA-N. The full InChI is InChI=1S/C50H66N2O2S2/c1-5-7-9-11-13-15-17-19-21-23-25-39-29-33-45(55-39)37-27-31-41-43(35-37)51(3)49(53)47(41)48-42-32-28-38(36-44(42)52(4)50(48)54)46-34-30-40(56-46)26-24-22-20-18-16-14-12-10-8-6-2/h27-36H,5-26H2,1-4H3/b48-47+.
What are the key properties of (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one?
(3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one has a molecular weight of 791.22 g/mol, XLogP of 14.93, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one is sourced from PubChem (CID 59584062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).