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

C74H106Br2N2O6 — CID 90153625

IUPAC(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21
InChIInChI=1S/C74H106Br2N2O6/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-77-63-49-57(75)45-47-59(63)67(71(77)79)69-61-51-66-62(52-65(61)83-73(69)81)70(74(82)84-66)68-60-48-46-58(76)50-64(60)78(72(68)80)54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3/b69-67+,70-68+
InChIKeyBRQJRTHCGCEDKE-CFNSWOJGSA-N
MW1279.48 g/mol
LogP22.48
Rot. Bonds44

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

(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (PubChem CID 90153625) has the molecular formula C74H106Br2N2O6 and a molecular weight of 1279.48 g/mol. Its IUPAC name is (3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-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-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
PubChem CID90153625
Molecular FormulaC74H106Br2N2O6
Molecular Weight1279.48 g/mol
Exact Mass1276.64
IUPAC Name(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21
InChIInChI=1S/C74H106Br2N2O6/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-77-63-49-57(75)45-47-59(63)67(71(77)79)69-61-51-66-62(52-65(61)83-73(69)81)70(74(82)84-66)68-60-48-46-58(76)50-64(60)78(72(68)80)54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3/b69-67+,70-68+
InChIKeyBRQJRTHCGCEDKE-CFNSWOJGSA-N
XLogP22.48
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.48
LogP ≤ 522.48
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-(2-decyltetradecyl)-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-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione (CID 90153625) is (3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-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-(2-decyltetradecyl)-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-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21.
What is the InChIKey of (3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
The InChIKey is BRQJRTHCGCEDKE-CFNSWOJGSA-N. The full InChI is InChI=1S/C74H106Br2N2O6/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-77-63-49-57(75)45-47-59(63)67(71(77)79)69-61-51-66-62(52-65(61)83-73(69)81)70(74(82)84-66)68-60-48-46-58(76)50-64(60)78(72(68)80)54-56(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-52,55-56H,5-44,53-54H2,1-4H3/b69-67+,70-68+.
What are the key properties of (3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione?
(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 1279.48 g/mol, XLogP of 22.48, 44 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-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 90153625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).