4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine

C71H60N8O4 — CID 59546664

IUPAC4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine
SMILESCc1cc(-n2c3ccncc3c3cnccc32)ccc1-c1ccc2c(c1)C1(c3ccc(OCCN4CCOCC4)cc3-c3cc(OCCN4CCOCC4)ccc31)c1cc(-c3ccc(-n4c5ccncc5c5cnccc54)cc3C)ccc1-2
InChIInChI=1S/C71H60N8O4/c1-45-35-49(78-67-15-19-72-41-59(67)60-42-73-20-16-68(60)78)5-11-53(45)47-3-9-55-56-10-4-48(54-12-6-50(36-46(54)2)79-69-17-21-74-43-61(69)62-44-75-22-18-70(62)79)38-66(56)71(65(55)37-47)63-13-7-51(82-33-27-76-23-29-80-30-24-76)39-57(63)58-40-52(8-14-64(58)71)83-34-28-77-25-31-81-32-26-77/h3-22,35-44H,23-34H2,1-2H3
InChIKeyOEONMFIIVFIEAG-UHFFFAOYSA-N
MW1089.31 g/mol
LogP13.18
Rot. Bonds12

About 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine

4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine (PubChem CID 59546664) has the molecular formula C71H60N8O4 and a molecular weight of 1089.31 g/mol. Its IUPAC name is 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine
PubChem CID59546664
Molecular FormulaC71H60N8O4
Molecular Weight1089.31 g/mol
Exact Mass1088.47
IUPAC Name4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine
SMILESCc1cc(-n2c3ccncc3c3cnccc32)ccc1-c1ccc2c(c1)C1(c3ccc(OCCN4CCOCC4)cc3-c3cc(OCCN4CCOCC4)ccc31)c1cc(-c3ccc(-n4c5ccncc5c5cnccc54)cc3C)ccc1-2
InChIInChI=1S/C71H60N8O4/c1-45-35-49(78-67-15-19-72-41-59(67)60-42-73-20-16-68(60)78)5-11-53(45)47-3-9-55-56-10-4-48(54-12-6-50(36-46(54)2)79-69-17-21-74-43-61(69)62-44-75-22-18-70(62)79)38-66(56)71(65(55)37-47)63-13-7-51(82-33-27-76-23-29-80-30-24-76)39-57(63)58-40-52(8-14-64(58)71)83-34-28-77-25-31-81-32-26-77/h3-22,35-44H,23-34H2,1-2H3
InChIKeyOEONMFIIVFIEAG-UHFFFAOYSA-N
XLogP13.18
TPSA104.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.31
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine?
The IUPAC name of 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine (CID 59546664) is 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine is Cc1cc(-n2c3ccncc3c3cnccc32)ccc1-c1ccc2c(c1)C1(c3ccc(OCCN4CCOCC4)cc3-c3cc(OCCN4CCOCC4)ccc31)c1cc(-c3ccc(-n4c5ccncc5c5cnccc54)cc3C)ccc1-2.
What is the InChIKey of 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine?
The InChIKey is OEONMFIIVFIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H60N8O4/c1-45-35-49(78-67-15-19-72-41-59(67)60-42-73-20-16-68(60)78)5-11-53(45)47-3-9-55-56-10-4-48(54-12-6-50(36-46(54)2)79-69-17-21-74-43-61(69)62-44-75-22-18-70(62)79)38-66(56)71(65(55)37-47)63-13-7-51(82-33-27-76-23-29-80-30-24-76)39-57(63)58-40-52(8-14-64(58)71)83-34-28-77-25-31-81-32-26-77/h3-22,35-44H,23-34H2,1-2H3.
What are the key properties of 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine?
4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine has a molecular weight of 1089.31 g/mol, XLogP of 13.18, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2',7'-bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine is sourced from PubChem (CID 59546664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).