3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione

C106H166Br2F4N2O6 — CID 155888821

IUPAC3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCN1C(=O)C(=C2C(=O)Oc3cc4c(cc32)OC(=O)C4=C2C(=O)N(CCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c3c2cc(F)c(Br)c3F)c2cc(F)c(Br)c(F)c21
InChIInChI=1S/C106H166Br2F4N2O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-83(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-69-77-113-101-87(79-89(109)97(107)99(101)111)93(103(113)115)95-85-81-92-86(82-91(85)119-105(95)117)96(106(118)120-92)94-88-80-90(110)98(108)100(112)102(88)114(104(94)116)78-70-76-84(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/h79-84H,5-78H2,1-4H3
InChIKeyJPJBTGVHBVMABX-UHFFFAOYSA-N
MW1800.30 g/mol
LogP35.52
Rot. Bonds76

About 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione

3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (PubChem CID 155888821) has the molecular formula C106H166Br2F4N2O6 and a molecular weight of 1800.30 g/mol. Its IUPAC name is 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
PubChem CID155888821
Molecular FormulaC106H166Br2F4N2O6
Molecular Weight1800.30 g/mol
Exact Mass1797.10
IUPAC Name3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCN1C(=O)C(=C2C(=O)Oc3cc4c(cc32)OC(=O)C4=C2C(=O)N(CCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c3c2cc(F)c(Br)c3F)c2cc(F)c(Br)c(F)c21
InChIInChI=1S/C106H166Br2F4N2O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-83(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-69-77-113-101-87(79-89(109)97(107)99(101)111)93(103(113)115)95-85-81-92-86(82-91(85)119-105(95)117)96(106(118)120-92)94-88-80-90(110)98(108)100(112)102(88)114(104(94)116)78-70-76-84(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/h79-84H,5-78H2,1-4H3
InChIKeyJPJBTGVHBVMABX-UHFFFAOYSA-N
XLogP35.52
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds76
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001800.30
LogP ≤ 535.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The IUPAC name of 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (CID 155888821) is 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione.
What is the SMILES notation for 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The canonical SMILES for 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCN1C(=O)C(=C2C(=O)Oc3cc4c(cc32)OC(=O)C4=C2C(=O)N(CCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c3c2cc(F)c(Br)c3F)c2cc(F)c(Br)c(F)c21.
What is the InChIKey of 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The InChIKey is JPJBTGVHBVMABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H166Br2F4N2O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71-83(72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-69-77-113-101-87(79-89(109)97(107)99(101)111)93(103(113)115)95-85-81-92-86(82-91(85)119-105(95)117)96(106(118)120-92)94-88-80-90(110)98(108)100(112)102(88)114(104(94)116)78-70-76-84(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/h79-84H,5-78H2,1-4H3.
What are the key properties of 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 1800.30 g/mol, XLogP of 35.52, 76 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[6-bromo-5,7-difluoro-1-(4-octadecyldocosyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 155888821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).