7,18-bis(9,9-didodecylfluoren-2-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

C98H122N2O4 — CID 102454874

IUPAC7,18-bis(9,9-didodecylfluoren-2-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
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2ccccc2-c2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3ccc4c(c3)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)c3ccccc3-4)C7=O)cc21
InChIInChI=1S/C98H122N2O4/c1-5-9-13-17-21-25-29-33-37-45-65-97(66-46-38-34-30-26-22-18-14-10-6-2)85-51-43-41-49-73(85)75-55-53-71(69-87(75)97)99-93(101)81-61-57-77-79-59-63-83-92-84(64-60-80(90(79)92)78-58-62-82(94(99)102)91(81)89(77)78)96(104)100(95(83)103)72-54-56-76-74-50-42-44-52-86(74)98(88(76)70-72,67-47-39-35-31-27-23-19-15-11-7-3)68-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-64,69-70H,5-40,45-48,65-68H2,1-4H3
InChIKeyABGXLVBWWWXZFP-UHFFFAOYSA-N
MW1392.06 g/mol
LogP29.12
Rot. Bonds46

About 7,18-bis(9,9-didodecylfluoren-2-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

7,18-bis(9,9-didodecylfluoren-2-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 (PubChem CID 102454874) has the molecular formula C98H122N2O4 and a molecular weight of 1392.06 g/mol. Its IUPAC name is 7,18-bis(9,9-didodecylfluoren-2-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.

Molecular Properties

Compound Name7,18-bis(9,9-didodecylfluoren-2-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
PubChem CID102454874
Molecular FormulaC98H122N2O4
Molecular Weight1392.06 g/mol
Exact Mass1390.94
IUPAC Name7,18-bis(9,9-didodecylfluoren-2-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
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2ccccc2-c2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3ccc4c(c3)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)c3ccccc3-4)C7=O)cc21
InChIInChI=1S/C98H122N2O4/c1-5-9-13-17-21-25-29-33-37-45-65-97(66-46-38-34-30-26-22-18-14-10-6-2)85-51-43-41-49-73(85)75-55-53-71(69-87(75)97)99-93(101)81-61-57-77-79-59-63-83-92-84(64-60-80(90(79)92)78-58-62-82(94(99)102)91(81)89(77)78)96(104)100(95(83)103)72-54-56-76-74-50-42-44-52-86(74)98(88(76)70-72,67-47-39-35-31-27-23-19-15-11-7-3)68-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-64,69-70H,5-40,45-48,65-68H2,1-4H3
InChIKeyABGXLVBWWWXZFP-UHFFFAOYSA-N
XLogP29.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.06
LogP ≤ 529.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis(9,9-didodecylfluoren-2-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 with MolForge

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Related Compounds

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CID 162081308
2-ethenyl-9,9-dihexylfluorene
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2-bromo-9,9-dihexylfluorene
CID 18674600
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
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2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]-4-hexylthiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione
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7-carbazol-9-yl-9,9-dihexylfluoren-2-amine
CID 144690373
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
CID 162235627
CID 162235627
9,9-dioctylfluorene;ethane;fluoren-9-one;methane
CID 158051918

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(9,9-didodecylfluoren-2-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?
The IUPAC name of 7,18-bis(9,9-didodecylfluoren-2-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 102454874) is 7,18-bis(9,9-didodecylfluoren-2-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.
What is the SMILES notation for 7,18-bis(9,9-didodecylfluoren-2-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?
The canonical SMILES for 7,18-bis(9,9-didodecylfluoren-2-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 is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2ccccc2-c2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(c3ccc4c(c3)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)c3ccccc3-4)C7=O)cc21.
What is the InChIKey of 7,18-bis(9,9-didodecylfluoren-2-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?
The InChIKey is ABGXLVBWWWXZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H122N2O4/c1-5-9-13-17-21-25-29-33-37-45-65-97(66-46-38-34-30-26-22-18-14-10-6-2)85-51-43-41-49-73(85)75-55-53-71(69-87(75)97)99-93(101)81-61-57-77-79-59-63-83-92-84(64-60-80(90(79)92)78-58-62-82(94(99)102)91(81)89(77)78)96(104)100(95(83)103)72-54-56-76-74-50-42-44-52-86(74)98(88(76)70-72,67-47-39-35-31-27-23-19-15-11-7-3)68-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-64,69-70H,5-40,45-48,65-68H2,1-4H3.
What are the key properties of 7,18-bis(9,9-didodecylfluoren-2-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?
7,18-bis(9,9-didodecylfluoren-2-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 has a molecular weight of 1392.06 g/mol, XLogP of 29.12, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(9,9-didodecylfluoren-2-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 is sourced from PubChem (CID 102454874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).