(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one

C80H136B2N2O6 — CID 140831348

IUPAC(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)N(CCCC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C80H136B2N2O6/c1-13-17-21-25-29-33-35-39-43-47-53-65(51-45-41-37-31-27-23-19-15-3)55-49-61-83-71-63-67(81-87-77(5,6)78(7,8)88-81)57-59-69(71)73(75(83)85)74-70-60-58-68(82-89-79(9,10)80(11,12)90-82)64-72(70)84(76(74)86)62-50-56-66(52-46-42-38-32-28-24-20-16-4)54-48-44-40-36-34-30-26-22-18-14-2/h57-60,63-66H,13-56,61-62H2,1-12H3/b74-73+
InChIKeyBKRDHIDSBGBFBX-VFUADWLWSA-N
MW1243.60 g/mol
LogP22.37
Rot. Bonds50

About (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one

(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one (PubChem CID 140831348) has the molecular formula C80H136B2N2O6 and a molecular weight of 1243.60 g/mol. Its IUPAC name is (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one.

Molecular Properties

Compound Name(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
PubChem CID140831348
Molecular FormulaC80H136B2N2O6
Molecular Weight1243.60 g/mol
Exact Mass1243.06
IUPAC Name(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)N(CCCC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C80H136B2N2O6/c1-13-17-21-25-29-33-35-39-43-47-53-65(51-45-41-37-31-27-23-19-15-3)55-49-61-83-71-63-67(81-87-77(5,6)78(7,8)88-81)57-59-69(71)73(75(83)85)74-70-60-58-68(82-89-79(9,10)80(11,12)90-82)64-72(70)84(76(74)86)62-50-56-66(52-46-42-38-32-28-24-20-16-4)54-48-44-40-36-34-30-26-22-18-14-2/h57-60,63-66H,13-56,61-62H2,1-12H3/b74-73+
InChIKeyBKRDHIDSBGBFBX-VFUADWLWSA-N
XLogP22.37
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.60
LogP ≤ 522.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one with MolForge

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Related Compounds

(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 102101155
(3E)-3-[2-oxo-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 140849907
1-(2-ethylhexyl)-3,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione
CID 101398337
2,5-bis(3-decyltridecyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122231608
6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
CID 123238591
9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 171665990
(3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile
CID 139183648
(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
CID 90153625
2-(aminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
CID 152791967
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroquinazolin-4-one
CID 71241169
2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132918185
2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
CID 90271432

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
The IUPAC name of (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one (CID 140831348) is (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one.
What is the SMILES notation for (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
The canonical SMILES for (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one is CCCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)N(CCCC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
The InChIKey is BKRDHIDSBGBFBX-VFUADWLWSA-N. The full InChI is InChI=1S/C80H136B2N2O6/c1-13-17-21-25-29-33-35-39-43-47-53-65(51-45-41-37-31-27-23-19-15-3)55-49-61-83-71-63-67(81-87-77(5,6)78(7,8)88-81)57-59-69(71)73(75(83)85)74-70-60-58-68(82-89-79(9,10)80(11,12)90-82)64-72(70)84(76(74)86)62-50-56-66(52-46-42-38-32-28-24-20-16-4)54-48-44-40-36-34-30-26-22-18-14-2/h57-60,63-66H,13-56,61-62H2,1-12H3/b74-73+.
What are the key properties of (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one has a molecular weight of 1243.60 g/mol, XLogP of 22.37, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one is sourced from PubChem (CID 140831348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).