(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one

C66H106Br2N2O2 — CID 177397528

IUPAC(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)/C(=C\C=C2\C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21
InChIInChI=1S/C66H106Br2N2O2/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-69-63-51-57(67)45-47-59(63)61(65(69)71)49-50-62-60-48-46-58(68)52-64(60)70(66(62)72)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/b61-49-,62-50+
InChIKeyTXZJHVQXBGFVLA-GPIRMLISSA-N
MW1119.39 g/mol
LogP22.29
Rot. Bonds45

About (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one

(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one (PubChem CID 177397528) has the molecular formula C66H106Br2N2O2 and a molecular weight of 1119.39 g/mol. Its IUPAC name is (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one
PubChem CID177397528
Molecular FormulaC66H106Br2N2O2
Molecular Weight1119.39 g/mol
Exact Mass1116.66
IUPAC Name(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)/C(=C\C=C2\C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21
InChIInChI=1S/C66H106Br2N2O2/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-69-63-51-57(67)45-47-59(63)61(65(69)71)49-50-62-60-48-46-58(68)52-64(60)70(66(62)72)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/b61-49-,62-50+
InChIKeyTXZJHVQXBGFVLA-GPIRMLISSA-N
XLogP22.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.39
LogP ≤ 522.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
CID 123238591
6-bromo-1-[2-(bromomethyl)pentyl]indole-2,3-dione
CID 65010965
(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
2,9-dibromo-6,13-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 139034530
(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
3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one
CID 132536074
2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 101499926
4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione
CID 102498716
(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;6-bromo-3-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-2-one
CID 159862799
CID 89197009
CID 89197009
2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
CID 139255366

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one?
The IUPAC name of (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one (CID 177397528) is (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one.
What is the SMILES notation for (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one?
The canonical SMILES for (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)/C(=C\C=C2\C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)c3cc(Br)ccc32)c2ccc(Br)cc21.
What is the InChIKey of (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one?
The InChIKey is TXZJHVQXBGFVLA-GPIRMLISSA-N. The full InChI is InChI=1S/C66H106Br2N2O2/c1-5-9-13-17-21-25-27-31-35-39-43-55(41-37-33-29-23-19-15-11-7-3)53-69-63-51-57(67)45-47-59(63)61(65(69)71)49-50-62-60-48-46-58(68)52-64(60)70(66(62)72)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/b61-49-,62-50+.
What are the key properties of (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one?
(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one has a molecular weight of 1119.39 g/mol, XLogP of 22.29, 45 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one is sourced from PubChem (CID 177397528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).