6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C72H66N6O11 — CID 102072833

IUPAC6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1cc(C(C)(C)C)cc2c1Oc1c(-n4c(=O)c5cc6c(=O)n(N7C(=O)c8cccc9c(N%10CCCCC%10)ccc(c89)C7=O)c(=O)c6cc5c4=O)cc(C(C)(C)C)cc1C2(C)C)C3=O
InChIInChI=1S/C72H66N6O11/c1-10-11-12-13-14-18-30-74-60(79)42-22-24-44-57-45(25-23-43(56(42)57)61(74)80)63(82)75(62(44)81)53-33-37(70(2,3)4)31-50-58(53)89-59-51(72(50,8)9)32-38(71(5,6)7)34-54(59)76-64(83)46-35-48-49(36-47(46)65(76)84)69(88)78(68(48)87)77-66(85)40-21-19-20-39-52(73-28-16-15-17-29-73)27-26-41(55(39)40)67(77)86/h19-27,31-36H,10-18,28-30H2,1-9H3
InChIKeyOFDJESOMZIUONT-UHFFFAOYSA-N
MW1191.35 g/mol
LogP11.91
Rot. Bonds11

About 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 102072833) has the molecular formula C72H66N6O11 and a molecular weight of 1191.35 g/mol. Its IUPAC name is 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID102072833
Molecular FormulaC72H66N6O11
Molecular Weight1191.35 g/mol
Exact Mass1190.48
IUPAC Name6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1cc(C(C)(C)C)cc2c1Oc1c(-n4c(=O)c5cc6c(=O)n(N7C(=O)c8cccc9c(N%10CCCCC%10)ccc(c89)C7=O)c(=O)c6cc5c4=O)cc(C(C)(C)C)cc1C2(C)C)C3=O
InChIInChI=1S/C72H66N6O11/c1-10-11-12-13-14-18-30-74-60(79)42-22-24-44-57-45(25-23-43(56(42)57)61(74)80)63(82)75(62(44)81)53-33-37(70(2,3)4)31-50-58(53)89-59-51(72(50,8)9)32-38(71(5,6)7)34-54(59)76-64(83)46-35-48-49(36-47(46)65(76)84)69(88)78(68(48)87)77-66(85)40-21-19-20-39-52(73-28-16-15-17-29-73)27-26-41(55(39)40)67(77)86/h19-27,31-36H,10-18,28-30H2,1-9H3
InChIKeyOFDJESOMZIUONT-UHFFFAOYSA-N
XLogP11.91
TPSA202.75 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.35
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102592572
2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101027483
2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
CID 172857623
2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
CID 102142575
6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione
CID 102440122
7,18-bis[2,7-ditert-butyl-9,9-dimethyl-5-(6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 177444192
7-cyclohexyl-18-(6-octyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 102378215
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
7-cyclohexyl-18-(13-octyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 102378216
2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
CID 101487973
2-[3-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 162370927

Frequently Asked Questions

What is the IUPAC name of 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 102072833) is 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1cc(C(C)(C)C)cc2c1Oc1c(-n4c(=O)c5cc6c(=O)n(N7C(=O)c8cccc9c(N%10CCCCC%10)ccc(c89)C7=O)c(=O)c6cc5c4=O)cc(C(C)(C)C)cc1C2(C)C)C3=O.
What is the InChIKey of 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is OFDJESOMZIUONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66N6O11/c1-10-11-12-13-14-18-30-74-60(79)42-22-24-44-57-45(25-23-43(56(42)57)61(74)80)63(82)75(62(44)81)53-33-37(70(2,3)4)31-50-58(53)89-59-51(72(50,8)9)32-38(71(5,6)7)34-54(59)76-64(83)46-35-48-49(36-47(46)65(76)84)69(88)78(68(48)87)77-66(85)40-21-19-20-39-52(73-28-16-15-17-29-73)27-26-41(55(39)40)67(77)86/h19-27,31-36H,10-18,28-30H2,1-9H3.
What are the key properties of 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 1191.35 g/mol, XLogP of 11.91, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,7-ditert-butyl-5-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-9,9-dimethylxanthen-4-yl]-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 102072833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).