4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole

C59H85N2OPS — CID 59004850

IUPAC4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(CP(=O)(CCCCCCCC)CCCCCCCC)cc3)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21
InChIInChI=1S/C59H85N2OPS/c1-6-10-14-18-22-26-40-59(41-27-23-19-15-11-7-2)55-44-50(35-38-53(55)54-39-36-51(45-56(54)59)52-37-30-47(5)57-58(52)61-64-60-57)49-33-31-48(32-34-49)46-63(62,42-28-24-20-16-12-8-3)43-29-25-21-17-13-9-4/h30-39,44-45H,6-29,40-43,46H2,1-5H3
InChIKeyNYMNXCIBBRDINE-UHFFFAOYSA-N
MW901.38 g/mol
LogP19.69
Rot. Bonds32

About 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole

4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole (PubChem CID 59004850) has the molecular formula C59H85N2OPS and a molecular weight of 901.38 g/mol. Its IUPAC name is 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
PubChem CID59004850
Molecular FormulaC59H85N2OPS
Molecular Weight901.38 g/mol
Exact Mass900.61
IUPAC Name4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(CP(=O)(CCCCCCCC)CCCCCCCC)cc3)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21
InChIInChI=1S/C59H85N2OPS/c1-6-10-14-18-22-26-40-59(41-27-23-19-15-11-7-2)55-44-50(35-38-53(55)54-39-36-51(45-56(54)59)52-37-30-47(5)57-58(52)61-64-60-57)49-33-31-48(32-34-49)46-63(62,42-28-24-20-16-12-8-3)43-29-25-21-17-13-9-4/h30-39,44-45H,6-29,40-43,46H2,1-5H3
InChIKeyNYMNXCIBBRDINE-UHFFFAOYSA-N
XLogP19.69
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.38
LogP ≤ 519.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
7-[9,9-dioctyl-7-(4-propan-2-yloxyphenyl)fluoren-2-yl]-5,6-difluoro-4-[7-(7-methyl-2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 168726813
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane
CID 158284565
7-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 89280835
5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium
CID 159061364
2,7-bis[4-(4-bromophenyl)-2-methylphenyl]-9,9-dihexylfluorene
CID 155761650
2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 21042257
4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 90352299
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole (CID 59004850) is 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(CP(=O)(CCCCCCCC)CCCCCCCC)cc3)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21.
What is the InChIKey of 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is NYMNXCIBBRDINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H85N2OPS/c1-6-10-14-18-22-26-40-59(41-27-23-19-15-11-7-2)55-44-50(35-38-53(55)54-39-36-51(45-56(54)59)52-37-30-47(5)57-58(52)61-64-60-57)49-33-31-48(32-34-49)46-63(62,42-28-24-20-16-12-8-3)43-29-25-21-17-13-9-4/h30-39,44-45H,6-29,40-43,46H2,1-5H3.
What are the key properties of 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 901.38 g/mol, XLogP of 19.69, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-(dioctylphosphorylmethyl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 59004850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).