2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole

C102H132N2 — CID 101418184

IUPAC2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7nc(-c8ccccc8)c(-c8ccccc8)[nH]7)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C102H132N2/c1-7-13-19-25-31-45-67-100(68-46-32-26-20-14-8-2)91-56-44-43-55-85(91)86-62-57-80(73-92(86)100)81-58-63-87-88-64-59-82(75-94(88)101(93(87)74-81,69-47-33-27-21-15-9-3)70-48-34-28-22-16-10-4)83-60-65-89-90-66-61-84(99-103-97(78-51-39-37-40-52-78)98(104-99)79-53-41-38-42-54-79)77-96(90)102(95(89)76-83,71-49-35-29-23-17-11-5)72-50-36-30-24-18-12-6/h37-44,51-66,73-77H,7-36,45-50,67-72H2,1-6H3,(H,103,104)
InChIKeyWKJQQLYVRQLRJQ-UHFFFAOYSA-N
MW1386.19 g/mol
LogP32.05
Rot. Bonds47

About 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole

2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole (PubChem CID 101418184) has the molecular formula C102H132N2 and a molecular weight of 1386.19 g/mol. Its IUPAC name is 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole
PubChem CID101418184
Molecular FormulaC102H132N2
Molecular Weight1386.19 g/mol
Exact Mass1385.04
IUPAC Name2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7nc(-c8ccccc8)c(-c8ccccc8)[nH]7)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C102H132N2/c1-7-13-19-25-31-45-67-100(68-46-32-26-20-14-8-2)91-56-44-43-55-85(91)86-62-57-80(73-92(86)100)81-58-63-87-88-64-59-82(75-94(88)101(93(87)74-81,69-47-33-27-21-15-9-3)70-48-34-28-22-16-10-4)83-60-65-89-90-66-61-84(99-103-97(78-51-39-37-40-52-78)98(104-99)79-53-41-38-42-54-79)77-96(90)102(95(89)76-83,71-49-35-29-23-17-11-5)72-50-36-30-24-18-12-6/h37-44,51-66,73-77H,7-36,45-50,67-72H2,1-6H3,(H,103,104)
InChIKeyWKJQQLYVRQLRJQ-UHFFFAOYSA-N
XLogP32.05
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds47
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.19
LogP ≤ 532.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole with MolForge

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Related Compounds

2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole
CID 141065841
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
4-(9,9-dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
CID 59188383
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 132594992
6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
CID 177455473
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647

Frequently Asked Questions

What is the IUPAC name of 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole (CID 101418184) is 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7nc(-c8ccccc8)c(-c8ccccc8)[nH]7)ccc5-6)ccc3-4)cc21.
What is the InChIKey of 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole?
The InChIKey is WKJQQLYVRQLRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H132N2/c1-7-13-19-25-31-45-67-100(68-46-32-26-20-14-8-2)91-56-44-43-55-85(91)86-62-57-80(73-92(86)100)81-58-63-87-88-64-59-82(75-94(88)101(93(87)74-81,69-47-33-27-21-15-9-3)70-48-34-28-22-16-10-4)83-60-65-89-90-66-61-84(99-103-97(78-51-39-37-40-52-78)98(104-99)79-53-41-38-42-54-79)77-96(90)102(95(89)76-83,71-49-35-29-23-17-11-5)72-50-36-30-24-18-12-6/h37-44,51-66,73-77H,7-36,45-50,67-72H2,1-6H3,(H,103,104).
What are the key properties of 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole?
2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole has a molecular weight of 1386.19 g/mol, XLogP of 32.05, 47 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[7-(9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 101418184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).