(3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione

C106H168Br2F2N2O6 — CID 154704810

IUPAC(3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)N(CCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c3c2ccc(Br)c3F)c2ccc(Br)c(F)c21
InChIInChI=1S/C106H168Br2F2N2O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-85(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-69-81-111-101-87(77-79-91(107)99(101)109)95(103(111)113)97-89-83-94-90(84-93(89)117-105(97)115)98(106(116)118-94)96-88-78-80-92(108)100(110)102(88)112(104(96)114)82-70-76-86(73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h77-80,83-86H,5-76,81-82H2,1-4H3/b97-95+,98-96+
InChIKeyPVZPCXJSHWSVHL-UVXJWRASSA-N
MW1764.32 g/mol
LogP35.24
Rot. Bonds76

About (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione

(3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (PubChem CID 154704810) has the molecular formula C106H168Br2F2N2O6 and a molecular weight of 1764.32 g/mol. Its IUPAC name is (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
PubChem CID154704810
Molecular FormulaC106H168Br2F2N2O6
Molecular Weight1764.32 g/mol
Exact Mass1761.12
IUPAC Name(3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)N(CCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c3c2ccc(Br)c3F)c2ccc(Br)c(F)c21
InChIInChI=1S/C106H168Br2F2N2O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-85(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-69-81-111-101-87(77-79-91(107)99(101)109)95(103(111)113)97-89-83-94-90(84-93(89)117-105(97)115)98(106(116)118-94)96-88-78-80-92(108)100(110)102(88)112(104(96)114)82-70-76-86(73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h77-80,83-86H,5-76,81-82H2,1-4H3/b97-95+,98-96+
InChIKeyPVZPCXJSHWSVHL-UVXJWRASSA-N
XLogP35.24
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds76
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001764.32
LogP ≤ 535.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The IUPAC name of (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (CID 154704810) is (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione.
What is the SMILES notation for (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The canonical SMILES for (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)N(CCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c3c2ccc(Br)c3F)c2ccc(Br)c(F)c21.
What is the InChIKey of (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The InChIKey is PVZPCXJSHWSVHL-UVXJWRASSA-N. The full InChI is InChI=1S/C106H168Br2F2N2O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-85(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-69-81-111-101-87(77-79-91(107)99(101)109)95(103(111)113)97-89-83-94-90(84-93(89)117-105(97)115)98(106(116)118-94)96-88-78-80-92(108)100(110)102(88)112(104(96)114)82-70-76-86(73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h77-80,83-86H,5-76,81-82H2,1-4H3/b97-95+,98-96+.
What are the key properties of (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
(3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 1764.32 g/mol, XLogP of 35.24, 76 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-3,7-bis[6-bromo-7-fluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 154704810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).