3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one

C96H123Br2N5O4 — CID 123450268

IUPAC3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one
SMILESCCCCCCCCn1c2ccc(C=Cc3ccc4c(c3)N(CC(CC)CCCC)C(=O)C4=C3C(=O)N(CC(CC)CCC(C)C(C(CC)CCCC)N4C(=O)C(=C5C(=O)N(CC(CC)CCCC)c6cc(Br)ccc65)c5ccc(Br)cc54)c4cc(C(C)(C)C)ccc43)cc2c2cc(C=CC(C)(C)C)ccc21
InChIInChI=1S/C96H123Br2N5O4/c1-16-24-28-29-30-31-53-99-80-49-40-67(54-78(80)79-55-69(41-50-81(79)99)51-52-95(10,11)12)37-38-68-39-45-74-82(56-68)100(60-64(20-5)32-25-17-2)91(104)86(74)87-75-46-42-71(96(13,14)15)57-83(75)101(92(87)105)62-66(22-7)36-35-63(9)90(70(23-8)34-27-19-4)103-85-59-73(98)44-48-77(85)89(94(103)107)88-76-47-43-72(97)58-84(76)102(93(88)106)61-65(21-6)33-26-18-3/h37-52,54-59,63-66,70,90H,16-36,53,60-62H2,1-15H3
InChIKeyPCGRHGARJHBXKZ-UHFFFAOYSA-N
MW1570.88 g/mol
LogP26.58
Rot. Bonds35

About 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one

3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one (PubChem CID 123450268) has the molecular formula C96H123Br2N5O4 and a molecular weight of 1570.88 g/mol. Its IUPAC name is 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one.

Molecular Properties

Compound Name3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one
PubChem CID123450268
Molecular FormulaC96H123Br2N5O4
Molecular Weight1570.88 g/mol
Exact Mass1567.79
IUPAC Name3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one
SMILESCCCCCCCCn1c2ccc(C=Cc3ccc4c(c3)N(CC(CC)CCCC)C(=O)C4=C3C(=O)N(CC(CC)CCC(C)C(C(CC)CCCC)N4C(=O)C(=C5C(=O)N(CC(CC)CCCC)c6cc(Br)ccc65)c5ccc(Br)cc54)c4cc(C(C)(C)C)ccc43)cc2c2cc(C=CC(C)(C)C)ccc21
InChIInChI=1S/C96H123Br2N5O4/c1-16-24-28-29-30-31-53-99-80-49-40-67(54-78(80)79-55-69(41-50-81(79)99)51-52-95(10,11)12)37-38-68-39-45-74-82(56-68)100(60-64(20-5)32-25-17-2)91(104)86(74)87-75-46-42-71(96(13,14)15)57-83(75)101(92(87)105)62-66(22-7)36-35-63(9)90(70(23-8)34-27-19-4)103-85-59-73(98)44-48-77(85)89(94(103)107)88-76-47-43-72(97)58-84(76)102(93(88)106)61-65(21-6)33-26-18-3/h37-52,54-59,63-66,70,90H,16-36,53,60-62H2,1-15H3
InChIKeyPCGRHGARJHBXKZ-UHFFFAOYSA-N
XLogP26.58
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001570.88
LogP ≤ 526.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one with MolForge

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Related Compounds

2,8-Dibromo-5,11-di-[4-(isoindole-1,3-dione-2-yl)butyl]indolo[3,2-b]carbazole
CID 129868284
(3R)-1-benzyl-3-[9-methyl-1-(4-methylphenyl)-4-phenylcarbazol-2-yl]-3H-indol-2-one;(3S)-1-benzyl-3-[9-methyl-1-(4-methylphenyl)-4-phenylcarbazol-2-yl]-3H-indol-2-one
CID 168329481
(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[(E)-2-[9-octyl-6-[(E)-prop-1-enyl]carbazol-3-yl]ethenyl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 89773302
4-(2,7-Dibromocarbazol-9-yl)-2-[4-[4-[4-(2,7-dibromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]isoindole-1,3-dione
CID 118972303
2-[4-[4,7-Bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione
CID 118972419
(3E)-3-[6-tert-butyl-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-6-[(E)-2-[6-[(E)-3,3-dimethylbut-1-enyl]-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one
CID 144386809
8-Bromo-6-methyl-2,4,5-triphenylpyrrolo[3,4-c]carbazole-1,3-dione
CID 151007664
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-methyl-3H-isoindol-1-one;5-(3-carbazol-9-ylcarbazol-9-yl)-2-methyl-3H-isoindol-1-one;5-(3,6-diphenylcarbazol-9-yl)-2-methyl-3H-isoindol-1-one;2-methyl-5-[4-(N-phenylanilino)phenyl]-3H-isoindol-1-one
CID 159248398
6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)
CID 159368194
3,6-bis(ethenyl)-9-octylcarbazole;(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[(E)-2-[9-octyl-6-[(E)-prop-1-enyl]carbazol-3-yl]ethenyl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 160017160
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-methyl-3H-isoindol-1-one;5-(3-carbazol-9-ylcarbazol-9-yl)-2-methyl-3H-isoindol-1-one;5-(3,6-diphenylcarbazol-9-yl)-2-methyl-3H-isoindol-1-one;2-methyl-5-(N-phenylanilino)-3H-isoindol-1-one;2-methyl-5-[4-(N-phenylanilino)phenyl]-3H-isoindol-1-one
CID 160580844
2-[4-[4,7-Bis(3,6-dibromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-dibromocarbazol-9-yl)isoindole-1,3-dione;2-[4-[4,7-bis(3,6-dimethylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]-4,7-bis(3,6-dimethylcarbazol-9-yl)isoindole-1,3-dione
CID 160691918

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one?
The IUPAC name of 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one (CID 123450268) is 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one.
What is the SMILES notation for 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one?
The canonical SMILES for 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one is CCCCCCCCn1c2ccc(C=Cc3ccc4c(c3)N(CC(CC)CCCC)C(=O)C4=C3C(=O)N(CC(CC)CCC(C)C(C(CC)CCCC)N4C(=O)C(=C5C(=O)N(CC(CC)CCCC)c6cc(Br)ccc65)c5ccc(Br)cc54)c4cc(C(C)(C)C)ccc43)cc2c2cc(C=CC(C)(C)C)ccc21.
What is the InChIKey of 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one?
The InChIKey is PCGRHGARJHBXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H123Br2N5O4/c1-16-24-28-29-30-31-53-99-80-49-40-67(54-78(80)79-55-69(41-50-81(79)99)51-52-95(10,11)12)37-38-68-39-45-74-82(56-68)100(60-64(20-5)32-25-17-2)91(104)86(74)87-75-46-42-71(96(13,14)15)57-83(75)101(92(87)105)62-66(22-7)36-35-63(9)90(70(23-8)34-27-19-4)103-85-59-73(98)44-48-77(85)89(94(103)107)88-76-47-43-72(97)58-84(76)102(93(88)106)61-65(21-6)33-26-18-3/h37-52,54-59,63-66,70,90H,16-36,53,60-62H2,1-15H3.
What are the key properties of 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one?
3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one has a molecular weight of 1570.88 g/mol, XLogP of 26.58, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]-2,7-diethyl-5-methylundecyl]-6-tert-butyl-2-oxoindol-3-ylidene]-6-[2-[6-(3,3-dimethylbut-1-enyl)-9-octylcarbazol-3-yl]ethenyl]-1-(2-ethylhexyl)indol-2-one is sourced from PubChem (CID 123450268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).