(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

C91H108N2O3S2 — CID 129109710

IUPAC(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
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(-c4ccc(C(C)(C)C)s4)ccc32)c2ccc(-c3ccc(-c4ccc5c6ccc(C(C)C)cc6c6oc(-c7ccccc7)c(-c7ccccc7)c6c5c4)s3)cc21
InChIInChI=1S/C91H108N2O3S2/c1-10-14-18-22-24-30-38-63(36-28-20-16-12-3)60-92-77-58-69(80-53-52-79(97-80)68-45-49-71-72-48-44-67(62(5)6)56-76(72)88-84(75(71)57-68)83(65-40-32-26-33-41-65)87(96-88)66-42-34-27-35-43-66)46-50-73(77)85(89(92)94)86-74-51-47-70(81-54-55-82(98-81)91(7,8)9)59-78(74)93(90(86)95)61-64(37-29-21-17-13-4)39-31-25-23-19-15-11-2/h26-27,32-35,40-59,62-64H,10-25,28-31,36-39,60-61H2,1-9H3/b86-85+
InChIKeyTWVXXUCMCCRIPM-SHPMXRCFSA-N
MW1342.01 g/mol
LogP27.90
Rot. Bonds34

About (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

(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 (PubChem CID 129109710) has the molecular formula C91H108N2O3S2 and a molecular weight of 1342.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129109710
Molecular FormulaC91H108N2O3S2
Molecular Weight1342.01 g/mol
Exact Mass1340.78
IUPAC Name(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
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(-c4ccc(C(C)(C)C)s4)ccc32)c2ccc(-c3ccc(-c4ccc5c6ccc(C(C)C)cc6c6oc(-c7ccccc7)c(-c7ccccc7)c6c5c4)s3)cc21
InChIInChI=1S/C91H108N2O3S2/c1-10-14-18-22-24-30-38-63(36-28-20-16-12-3)60-92-77-58-69(80-53-52-79(97-80)68-45-49-71-72-48-44-67(62(5)6)56-76(72)88-84(75(71)57-68)83(65-40-32-26-33-41-65)87(96-88)66-42-34-27-35-43-66)46-50-73(77)85(89(92)94)86-74-51-47-70(81-54-55-82(98-81)91(7,8)9)59-78(74)93(90(86)95)61-64(37-29-21-17-13-4)39-31-25-23-19-15-11-2/h26-27,32-35,40-59,62-64H,10-25,28-31,36-39,60-61H2,1-9H3/b86-85+
InChIKeyTWVXXUCMCCRIPM-SHPMXRCFSA-N
XLogP27.90
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001342.01
LogP ≤ 527.90
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCC(CCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(-c4ccc(C(C)(C)C)s4)ccc32)c2ccc(-c3ccc(-c4ccc5c6ccc(C(C)C)cc6c6oc(-c7ccccc7)c(-c7ccccc7)c6c5c4)s3)cc21.
What is the InChIKey of (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?
The InChIKey is TWVXXUCMCCRIPM-SHPMXRCFSA-N. The full InChI is InChI=1S/C91H108N2O3S2/c1-10-14-18-22-24-30-38-63(36-28-20-16-12-3)60-92-77-58-69(80-53-52-79(97-80)68-45-49-71-72-48-44-67(62(5)6)56-76(72)88-84(75(71)57-68)83(65-40-32-26-33-41-65)87(96-88)66-42-34-27-35-43-66)46-50-73(77)85(89(92)94)86-74-51-47-70(81-54-55-82(98-81)91(7,8)9)59-78(74)93(90(86)95)61-64(37-29-21-17-13-4)39-31-25-23-19-15-11-2/h26-27,32-35,40-59,62-64H,10-25,28-31,36-39,60-61H2,1-9H3/b86-85+.
What are the key properties of (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?
(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 has a molecular weight of 1342.01 g/mol, XLogP of 27.90, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129109710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).