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

C76H54N4S — CID 135192870

IUPAC4-[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
SMILESCC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3cc(/C=C/c4ccc5ccccc5n4)c(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(-c7ccccc7)c7nsnc67)ccc4-5)cc3/C=C/c3ccc4ccccc4n3)cc21
InChIInChI=1S/C76H54N4S/c1-75(2)67-43-51(47-15-7-5-8-16-47)27-35-61(67)63-37-29-55(45-69(63)75)65-41-53(26-34-58-32-24-50-20-12-14-22-72(50)78-58)66(42-52(65)25-33-57-31-23-49-19-11-13-21-71(49)77-57)56-30-38-64-62-36-28-54(44-68(62)76(3,4)70(64)46-56)60-40-39-59(48-17-9-6-10-18-48)73-74(60)80-81-79-73/h5-46H,1-4H3/b33-25+,34-26+
InChIKeyAQLQBOZJHCAIQA-BCEWYCLDSA-N
MW1055.36 g/mol
LogP20.08
Rot. Bonds9

About 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

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 (PubChem CID 135192870) has the molecular formula C76H54N4S and a molecular weight of 1055.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID135192870
Molecular FormulaC76H54N4S
Molecular Weight1055.36 g/mol
Exact Mass1054.41
IUPAC Name4-[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
SMILESCC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3cc(/C=C/c4ccc5ccccc5n4)c(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(-c7ccccc7)c7nsnc67)ccc4-5)cc3/C=C/c3ccc4ccccc4n3)cc21
InChIInChI=1S/C76H54N4S/c1-75(2)67-43-51(47-15-7-5-8-16-47)27-35-61(67)63-37-29-55(45-69(63)75)65-41-53(26-34-58-32-24-50-20-12-14-22-72(50)78-58)66(42-52(65)25-33-57-31-23-49-19-11-13-21-71(49)77-57)56-30-38-64-62-36-28-54(44-68(62)76(3,4)70(64)46-56)60-40-39-59(48-17-9-6-10-18-48)73-74(60)80-81-79-73/h5-46H,1-4H3/b33-25+,34-26+
InChIKeyAQLQBOZJHCAIQA-BCEWYCLDSA-N
XLogP20.08
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.36
LogP ≤ 520.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)-6-phenylpyrimidin-2-yl]quinoline
CID 168797147
2-[4-[4-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]phenyl]phenyl]-9,9-dimethyl-7-(2-phenylphenyl)fluorene
CID 58880971
4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 129037947
9,9-dimethyl-2-naphthalen-2-yl-7-[3-(4-phenylphenyl)phenyl]fluorene
CID 59217136
2-[9,9-dimethyl-7-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-2-yl]-9,9-dimethyl-7-(3-phenylphenyl)fluorene
CID 123207992
2-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]-9,9-dimethylfluorene
CID 58881198
2-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-(2,5-diphenylphenyl)-9,9-dimethylfluorene
CID 58881189
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
2-[9,9-dimethyl-7-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]fluoren-2-yl]-9,9-dimethyl-7-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]fluorene
CID 123193635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(-c3ccccc3)ccc2-c2ccc(-c3cc(/C=C/c4ccc5ccccc5n4)c(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(-c7ccccc7)c7nsnc67)ccc4-5)cc3/C=C/c3ccc4ccccc4n3)cc21.
What is the InChIKey of 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?
The InChIKey is AQLQBOZJHCAIQA-BCEWYCLDSA-N. The full InChI is InChI=1S/C76H54N4S/c1-75(2)67-43-51(47-15-7-5-8-16-47)27-35-61(67)63-37-29-55(45-69(63)75)65-41-53(26-34-58-32-24-50-20-12-14-22-72(50)78-58)66(42-52(65)25-33-57-31-23-49-19-11-13-21-71(49)77-57)56-30-38-64-62-36-28-54(44-68(62)76(3,4)70(64)46-56)60-40-39-59(48-17-9-6-10-18-48)73-74(60)80-81-79-73/h5-46H,1-4H3/b33-25+,34-26+.
What are the key properties of 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?
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 has a molecular weight of 1055.36 g/mol, XLogP of 20.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135192870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).