7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C40H39FN2S2 — CID 138611980

IUPAC7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C40H39FN2S2/c1-5-7-10-25(6-2)13-14-26-15-17-31(35(41)23-26)36-21-22-37(44-36)32-20-19-28(38-39(32)43-45-42-38)27-16-18-30-29-11-8-9-12-33(29)40(3,4)34(30)24-27/h8-9,11-12,15-25H,5-7,10,13-14H2,1-4H3
InChIKeyJPZIROPOPYYVKF-UHFFFAOYSA-N
MW630.90 g/mol
LogP12.35
Rot. Bonds10

About 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 138611980) has the molecular formula C40H39FN2S2 and a molecular weight of 630.90 g/mol. Its IUPAC name is 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID138611980
Molecular FormulaC40H39FN2S2
Molecular Weight630.90 g/mol
Exact Mass630.25
IUPAC Name7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C40H39FN2S2/c1-5-7-10-25(6-2)13-14-26-15-17-31(35(41)23-26)36-21-22-37(44-36)32-20-19-28(38-39(32)43-45-42-38)27-16-18-30-29-11-8-9-12-33(29)40(3,4)34(30)24-27/h8-9,11-12,15-25H,5-7,10,13-14H2,1-4H3
InChIKeyJPZIROPOPYYVKF-UHFFFAOYSA-N
XLogP12.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 138611980) is 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is JPZIROPOPYYVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39FN2S2/c1-5-7-10-25(6-2)13-14-26-15-17-31(35(41)23-26)36-21-22-37(44-36)32-20-19-28(38-39(32)43-45-42-38)27-16-18-30-29-11-8-9-12-33(29)40(3,4)34(30)24-27/h8-9,11-12,15-25H,5-7,10,13-14H2,1-4H3.
What are the key properties of 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 630.90 g/mol, XLogP of 12.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9,9-dimethylfluoren-2-yl)-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 138611980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).