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

C78H114Br2N2O6 — CID 90153627

IUPAC(3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)N(CCCC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21
InChIInChI=1S/C78H114Br2N2O6/c1-5-9-13-17-21-25-27-31-35-39-45-59(43-37-33-29-23-19-15-11-7-3)47-41-53-81-67-55-61(79)49-51-63(67)71(75(81)83)73-65-57-70-66(58-69(65)87-77(73)85)74(78(86)88-70)72-64-52-50-62(80)56-68(64)82(76(72)84)54-42-48-60(44-38-34-30-24-20-16-12-8-4)46-40-36-32-28-26-22-18-14-10-6-2/h49-52,55-60H,5-48,53-54H2,1-4H3/b73-71+,74-72+
InChIKeyZSWNEEGUGCBTEU-SHIROVHISA-N
MW1335.59 g/mol
LogP24.04
Rot. Bonds48

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

(3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (PubChem CID 90153627) has the molecular formula C78H114Br2N2O6 and a molecular weight of 1335.59 g/mol. Its IUPAC name is (3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
PubChem CID90153627
Molecular FormulaC78H114Br2N2O6
Molecular Weight1335.59 g/mol
Exact Mass1332.70
IUPAC Name(3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)N(CCCC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21
InChIInChI=1S/C78H114Br2N2O6/c1-5-9-13-17-21-25-27-31-35-39-45-59(43-37-33-29-23-19-15-11-7-3)47-41-53-81-67-55-61(79)49-51-63(67)71(75(81)83)73-65-57-70-66(58-69(65)87-77(73)85)74(78(86)88-70)72-64-52-50-62(80)56-68(64)82(76(72)84)54-42-48-60(44-38-34-30-24-20-16-12-8-4)46-40-36-32-28-26-22-18-14-10-6-2/h49-52,55-60H,5-48,53-54H2,1-4H3/b73-71+,74-72+
InChIKeyZSWNEEGUGCBTEU-SHIROVHISA-N
XLogP24.04
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.59
LogP ≤ 524.04
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-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The IUPAC name of (3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (CID 90153627) is (3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-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-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The canonical SMILES for (3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CCCN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)N(CCCC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21.
What is the InChIKey of (3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The InChIKey is ZSWNEEGUGCBTEU-SHIROVHISA-N. The full InChI is InChI=1S/C78H114Br2N2O6/c1-5-9-13-17-21-25-27-31-35-39-45-59(43-37-33-29-23-19-15-11-7-3)47-41-53-81-67-55-61(79)49-51-63(67)71(75(81)83)73-65-57-70-66(58-69(65)87-77(73)85)74(78(86)88-70)72-64-52-50-62(80)56-68(64)82(76(72)84)54-42-48-60(44-38-34-30-24-20-16-12-8-4)46-40-36-32-28-26-22-18-14-10-6-2/h49-52,55-60H,5-48,53-54H2,1-4H3/b73-71+,74-72+.
What are the key properties of (3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
(3E,7E)-3,7-bis[6-bromo-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 1335.59 g/mol, XLogP of 24.04, 48 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-1-(4-decylhexadecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 90153627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).