2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione

C212H222N12O8 — CID 159682118

IUPAC2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(cc1-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)C(=O)N(C1CCC(N3C(=O)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4C3=O)CC1)C2=O.Cc1cc(N2C(=O)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3C2=O)ccc1-c1ccc(N2C(=O)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3C2=O)cc1C
InChIInChI=1S/C110H112N6O4.C102H110N6O4/c1-61-47-71(111-99(117)83-57-95(113-87-39-27-63(103(3,4)5)49-75(87)76-50-64(104(6,7)8)28-40-88(76)113)96(58-84(83)100(111)118)114-89-41-29-65(105(9,10)11)51-77(89)78-52-66(106(12,13)14)30-42-90(78)114)35-37-73(61)74-38-36-72(48-62(74)2)112-101(119)85-59-97(115-91-43-31-67(107(15,16)17)53-79(91)80-54-68(108(18,19)20)32-44-92(80)115)98(60-86(85)102(112)120)116-93-45-33-69(109(21,22)23)55-81(93)82-56-70(110(24,25)26)34-46-94(82)116;1-95(2,3)57-25-37-79-67(45-57)68-46-58(96(4,5)6)26-38-80(68)105(79)87-53-75-76(54-88(87)106-81-39-27-59(97(7,8)9)47-69(81)70-48-60(98(10,11)12)28-40-82(70)106)92(110)103(91(75)109)65-33-35-66(36-34-65)104-93(111)77-55-89(107-83-41-29-61(99(13,14)15)49-71(83)72-50-62(100(16,17)18)30-42-84(72)107)90(56-78(77)94(104)112)108-85-43-31-63(101(19,20)21)51-73(85)74-52-64(102(22,23)24)32-44-86(74)108/h27-60H,1-26H3;25-32,37-56,65-66H,33-36H2,1-24H3
InChIKeyMVIHCWFJEKWFIX-UHFFFAOYSA-N
MW3066.18 g/mol
LogP54.00
Rot. Bonds13

About 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione

2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione (PubChem CID 159682118) has the molecular formula C212H222N12O8 and a molecular weight of 3066.18 g/mol. Its IUPAC name is 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione
PubChem CID159682118
Molecular FormulaC212H222N12O8
Molecular Weight3066.18 g/mol
Exact Mass3063.73
IUPAC Name2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(cc1-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)C(=O)N(C1CCC(N3C(=O)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4C3=O)CC1)C2=O.Cc1cc(N2C(=O)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3C2=O)ccc1-c1ccc(N2C(=O)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3C2=O)cc1C
InChIInChI=1S/C110H112N6O4.C102H110N6O4/c1-61-47-71(111-99(117)83-57-95(113-87-39-27-63(103(3,4)5)49-75(87)76-50-64(104(6,7)8)28-40-88(76)113)96(58-84(83)100(111)118)114-89-41-29-65(105(9,10)11)51-77(89)78-52-66(106(12,13)14)30-42-90(78)114)35-37-73(61)74-38-36-72(48-62(74)2)112-101(119)85-59-97(115-91-43-31-67(107(15,16)17)53-79(91)80-54-68(108(18,19)20)32-44-92(80)115)98(60-86(85)102(112)120)116-93-45-33-69(109(21,22)23)55-81(93)82-56-70(110(24,25)26)34-46-94(82)116;1-95(2,3)57-25-37-79-67(45-57)68-46-58(96(4,5)6)26-38-80(68)105(79)87-53-75-76(54-88(87)106-81-39-27-59(97(7,8)9)47-69(81)70-48-60(98(10,11)12)28-40-82(70)106)92(110)103(91(75)109)65-33-35-66(36-34-65)104-93(111)77-55-89(107-83-41-29-61(99(13,14)15)49-71(83)72-50-62(100(16,17)18)30-42-84(72)107)90(56-78(77)94(104)112)108-85-43-31-63(101(19,20)21)51-73(85)74-52-64(102(22,23)24)32-44-86(74)108/h27-60H,1-26H3;25-32,37-56,65-66H,33-36H2,1-24H3
InChIKeyMVIHCWFJEKWFIX-UHFFFAOYSA-N
XLogP54.00
TPSA188.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003066.18
LogP ≤ 554.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione?
The IUPAC name of 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione (CID 159682118) is 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(cc1-n1c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc31)C(=O)N(C1CCC(N3C(=O)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4C3=O)CC1)C2=O.Cc1cc(N2C(=O)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3C2=O)ccc1-c1ccc(N2C(=O)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3C2=O)cc1C.
What is the InChIKey of 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione?
The InChIKey is MVIHCWFJEKWFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H112N6O4.C102H110N6O4/c1-61-47-71(111-99(117)83-57-95(113-87-39-27-63(103(3,4)5)49-75(87)76-50-64(104(6,7)8)28-40-88(76)113)96(58-84(83)100(111)118)114-89-41-29-65(105(9,10)11)51-77(89)78-52-66(106(12,13)14)30-42-90(78)114)35-37-73(61)74-38-36-72(48-62(74)2)112-101(119)85-59-97(115-91-43-31-67(107(15,16)17)53-79(91)80-54-68(108(18,19)20)32-44-92(80)115)98(60-86(85)102(112)120)116-93-45-33-69(109(21,22)23)55-81(93)82-56-70(110(24,25)26)34-46-94(82)116;1-95(2,3)57-25-37-79-67(45-57)68-46-58(96(4,5)6)26-38-80(68)105(79)87-53-75-76(54-88(87)106-81-39-27-59(97(7,8)9)47-69(81)70-48-60(98(10,11)12)28-40-82(70)106)92(110)103(91(75)109)65-33-35-66(36-34-65)104-93(111)77-55-89(107-83-41-29-61(99(13,14)15)49-71(83)72-50-62(100(16,17)18)30-42-84(72)107)90(56-78(77)94(104)112)108-85-43-31-63(101(19,20)21)51-73(85)74-52-64(102(22,23)24)32-44-86(74)108/h27-60H,1-26H3;25-32,37-56,65-66H,33-36H2,1-24H3.
What are the key properties of 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione?
2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione has a molecular weight of 3066.18 g/mol, XLogP of 54.00, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione;2-[4-[4-[5,6-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-2-methylphenyl]-3-methylphenyl]-5,6-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione is sourced from PubChem (CID 159682118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).