(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

C60H96B2N2O6 — CID 102101155

IUPAC(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
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C60H96B2N2O6/c1-13-17-21-25-27-31-35-45(33-29-23-19-15-3)43-63-51-41-47(61-67-57(5,6)58(7,8)68-61)37-39-49(51)53(55(63)65)54-50-40-38-48(62-69-59(9,10)60(11,12)70-62)42-52(50)64(56(54)66)44-46(34-30-24-20-16-4)36-32-28-26-22-18-14-2/h37-42,45-46H,13-36,43-44H2,1-12H3/b54-53+
InChIKeyHOSAJHAWJLHQKC-DBFBYELTSA-N
MW963.06 g/mol
LogP14.56
Rot. Bonds30

About (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

(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 (PubChem CID 102101155) has the molecular formula C60H96B2N2O6 and a molecular weight of 963.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102101155
Molecular FormulaC60H96B2N2O6
Molecular Weight963.06 g/mol
Exact Mass962.75
IUPAC Name(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
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C60H96B2N2O6/c1-13-17-21-25-27-31-35-45(33-29-23-19-15-3)43-63-51-41-47(61-67-57(5,6)58(7,8)68-61)37-39-49(51)53(55(63)65)54-50-40-38-48(62-69-59(9,10)60(11,12)70-62)42-52(50)64(56(54)66)44-46(34-30-24-20-16-4)36-32-28-26-22-18-14-2/h37-42,45-46H,13-36,43-44H2,1-12H3/b54-53+
InChIKeyHOSAJHAWJLHQKC-DBFBYELTSA-N
XLogP14.56
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.06
LogP ≤ 514.56
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'}

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Related Compounds

(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
(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
6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
CID 123238591
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
9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 171665990
(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
(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
CID 140963245
(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one
CID 177397528
2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160620316
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCC(CCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCC)CCCCCCCC)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-(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?
The InChIKey is HOSAJHAWJLHQKC-DBFBYELTSA-N. The full InChI is InChI=1S/C60H96B2N2O6/c1-13-17-21-25-27-31-35-45(33-29-23-19-15-3)43-63-51-41-47(61-67-57(5,6)58(7,8)68-61)37-39-49(51)53(55(63)65)54-50-40-38-48(62-69-59(9,10)60(11,12)70-62)42-52(50)64(56(54)66)44-46(34-30-24-20-16-4)36-32-28-26-22-18-14-2/h37-42,45-46H,13-36,43-44H2,1-12H3/b54-53+.
What are the key properties of (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?
(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 has a molecular weight of 963.06 g/mol, XLogP of 14.56, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102101155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).