4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole

C52H60N2S — CID 167359455

IUPAC4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(CC(CC)CCCC)ccc4-5)c4nsnc34)ccc1-2
InChIInChI=1S/C52H60N2S/c1-9-13-15-33(11-3)27-35-17-21-41-43-23-19-37(31-47(43)51(5,6)45(41)29-35)39-25-26-40(50-49(39)53-55-54-50)38-20-24-44-42-22-18-36(28-34(12-4)16-14-10-2)30-46(42)52(7,8)48(44)32-38/h17-26,29-34H,9-16,27-28H2,1-8H3
InChIKeyRBIVIBNCZWAGTP-UHFFFAOYSA-N
MW745.13 g/mol
LogP15.16
Rot. Bonds14

About 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole

4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole (PubChem CID 167359455) has the molecular formula C52H60N2S and a molecular weight of 745.13 g/mol. Its IUPAC name is 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole
PubChem CID167359455
Molecular FormulaC52H60N2S
Molecular Weight745.13 g/mol
Exact Mass744.45
IUPAC Name4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(CC(CC)CCCC)ccc4-5)c4nsnc34)ccc1-2
InChIInChI=1S/C52H60N2S/c1-9-13-15-33(11-3)27-35-17-21-41-43-23-19-37(31-47(43)51(5,6)45(41)29-35)39-25-26-40(50-49(39)53-55-54-50)38-20-24-44-42-22-18-36(28-34(12-4)16-14-10-2)30-46(42)52(7,8)48(44)32-38/h17-26,29-34H,9-16,27-28H2,1-8H3
InChIKeyRBIVIBNCZWAGTP-UHFFFAOYSA-N
XLogP15.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.13
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 90352299
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
CID 139386504
4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 23568231
6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122680084
7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 20593658
(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid
CID 155033054
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 129037947
2',7'-bis(2-ethylhexyl)-1,3-dithiophen-2-ylspiro[4,6-dihydrocyclopenta[c]thiophene-5,9'-fluorene]
CID 102360238
4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
2-(2-ethylhexyl)bicyclo[2.2.0]hexa-1,3,5-triene;methoxyethene
CID 175505048

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole (CID 167359455) is 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)Cc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(CC(CC)CCCC)ccc4-5)c4nsnc34)ccc1-2.
What is the InChIKey of 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is RBIVIBNCZWAGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2S/c1-9-13-15-33(11-3)27-35-17-21-41-43-23-19-37(31-47(43)51(5,6)45(41)29-35)39-25-26-40(50-49(39)53-55-54-50)38-20-24-44-42-22-18-36(28-34(12-4)16-14-10-2)30-46(42)52(7,8)48(44)32-38/h17-26,29-34H,9-16,27-28H2,1-8H3.
What are the key properties of 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 745.13 g/mol, XLogP of 15.16, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 167359455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).