4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole

C112H126N4O — CID 90394796

IUPAC4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3cc(/C=C/c4ccc5ccccc5n4)c(-c4ccc5c(c4)C(CCCCCCCCCC)(CCCCCCCCCC)c4cc(-c6ccc(-c7ccccc7)c7nonc67)ccc4-5)cc3/C=C/c3ccc4ccccc4n3)cc21
InChIInChI=1S/C112H126N4O/c1-5-9-13-17-21-25-29-43-73-111(74-44-30-26-22-18-14-10-6-2)103-79-87(83-47-35-33-36-48-83)59-67-97(103)99-69-61-91(81-105(99)111)101-77-89(58-66-94-64-56-86-52-40-42-54-108(86)114-94)102(78-88(101)57-65-93-63-55-85-51-39-41-53-107(85)113-93)92-62-70-100-98-68-60-90(96-72-71-95(84-49-37-34-38-50-84)109-110(96)116-117-115-109)80-104(98)112(106(100)82-92,75-45-31-27-23-19-15-11-7-3)76-46-32-28-24-20-16-12-8-4/h33-42,47-72,77-82H,5-32,43-46,73-76H2,1-4H3/b65-57+,66-58+
InChIKeyQELOODHHWVZOCM-SAPAPHIBSA-N
MW1544.27 g/mol
LogP33.65
Rot. Bonds45

About 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole

4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole (PubChem CID 90394796) has the molecular formula C112H126N4O and a molecular weight of 1544.27 g/mol. Its IUPAC name is 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole
PubChem CID90394796
Molecular FormulaC112H126N4O
Molecular Weight1544.27 g/mol
Exact Mass1542.99
IUPAC Name4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3cc(/C=C/c4ccc5ccccc5n4)c(-c4ccc5c(c4)C(CCCCCCCCCC)(CCCCCCCCCC)c4cc(-c6ccc(-c7ccccc7)c7nonc67)ccc4-5)cc3/C=C/c3ccc4ccccc4n3)cc21
InChIInChI=1S/C112H126N4O/c1-5-9-13-17-21-25-29-43-73-111(74-44-30-26-22-18-14-10-6-2)103-79-87(83-47-35-33-36-48-83)59-67-97(103)99-69-61-91(81-105(99)111)101-77-89(58-66-94-64-56-86-52-40-42-54-108(86)114-94)102(78-88(101)57-65-93-63-55-85-51-39-41-53-107(85)113-93)92-62-70-100-98-68-60-90(96-72-71-95(84-49-37-34-38-50-84)109-110(96)116-117-115-109)80-104(98)112(106(100)82-92,75-45-31-27-23-19-15-11-7-3)76-46-32-28-24-20-16-12-8-4/h33-42,47-72,77-82H,5-32,43-46,73-76H2,1-4H3/b65-57+,66-58+
InChIKeyQELOODHHWVZOCM-SAPAPHIBSA-N
XLogP33.65
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001544.27
LogP ≤ 533.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole with MolForge

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Related Compounds

4-[7-[4-(9,9-didodecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]-9,9-didodecylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole
CID 90394803
2-[(E)-2-[2-[7-(9,9-didodecyl-7-phenylfluoren-2-yl)-9,9-didodecylfluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline
CID 90394829
2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline
CID 90394830
4-[7-[4-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-bis[(E)-2-thiophen-2-ylethenyl]phenyl]-9,9-dioctylfluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole
CID 90394854
2-[(E)-2-[2-(9,9-didecyl-7-propan-2-ylfluoren-2-yl)-5-propan-2-yl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline;2-[(E)-2-[2-(9,9-didodecyl-7-propan-2-ylfluoren-2-yl)-5-propan-2-yl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline;2-[(E)-2-[2-(9,9-dihexyl-7-propan-2-ylfluoren-2-yl)-5-propan-2-yl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline;2-[(E)-2-[2-(9,9-dioctyl-7-propan-2-ylfluoren-2-yl)-5-propan-2-yl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline
CID 159023356
4-[7-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]-9,9-dimethylfluoren-2-yl]-7-phenyl-2,1,3-benzothiadiazole
CID 135192870
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 132594992
[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
CID 168726795
2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane
CID 158576273

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole (CID 90394796) is 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole is CCCCCCCCCCC1(CCCCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3cc(/C=C/c4ccc5ccccc5n4)c(-c4ccc5c(c4)C(CCCCCCCCCC)(CCCCCCCCCC)c4cc(-c6ccc(-c7ccccc7)c7nonc67)ccc4-5)cc3/C=C/c3ccc4ccccc4n3)cc21.
What is the InChIKey of 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole?
The InChIKey is QELOODHHWVZOCM-SAPAPHIBSA-N. The full InChI is InChI=1S/C112H126N4O/c1-5-9-13-17-21-25-29-43-73-111(74-44-30-26-22-18-14-10-6-2)103-79-87(83-47-35-33-36-48-83)59-67-97(103)99-69-61-91(81-105(99)111)101-77-89(58-66-94-64-56-86-52-40-42-54-108(86)114-94)102(78-88(101)57-65-93-63-55-85-51-39-41-53-107(85)113-93)92-62-70-100-98-68-60-90(96-72-71-95(84-49-37-34-38-50-84)109-110(96)116-117-115-109)80-104(98)112(106(100)82-92,75-45-31-27-23-19-15-11-7-3)76-46-32-28-24-20-16-12-8-4/h33-42,47-72,77-82H,5-32,43-46,73-76H2,1-4H3/b65-57+,66-58+.
What are the key properties of 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole?
4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole has a molecular weight of 1544.27 g/mol, XLogP of 33.65, 45 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-didecyl-7-[4-(9,9-didecyl-7-phenylfluoren-2-yl)-2,5-bis[(E)-2-quinolin-2-ylethenyl]phenyl]fluoren-2-yl]-7-phenyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 90394796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).