4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C41H42F2N2S3 — CID 118244454

IUPAC4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C41H42F2N2S3/c1-5-7-9-11-21-41(22-12-10-8-6-2)30-23-25(3)13-16-28(30)29-17-15-27(24-31(29)41)32-19-20-34(47-32)36-38(43)37(42)35(33-18-14-26(4)46-33)39-40(36)45-48-44-39/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKeyAPDVWPQYVBYJRA-UHFFFAOYSA-N
MW697.00 g/mol
LogP13.92
Rot. Bonds13

About 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 118244454) has the molecular formula C41H42F2N2S3 and a molecular weight of 697.00 g/mol. Its IUPAC name is 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID118244454
Molecular FormulaC41H42F2N2S3
Molecular Weight697.00 g/mol
Exact Mass696.25
IUPAC Name4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C41H42F2N2S3/c1-5-7-9-11-21-41(22-12-10-8-6-2)30-23-25(3)13-16-28(30)29-17-15-27(24-31(29)41)32-19-20-34(47-32)36-38(43)37(42)35(33-18-14-26(4)46-33)39-40(36)45-48-44-39/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKeyAPDVWPQYVBYJRA-UHFFFAOYSA-N
XLogP13.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.00
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 118244454) is 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nsnc45)s3)cc21.
What is the InChIKey of 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is APDVWPQYVBYJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F2N2S3/c1-5-7-9-11-21-41(22-12-10-8-6-2)30-23-25(3)13-16-28(30)29-17-15-27(24-31(29)41)32-19-20-34(47-32)36-38(43)37(42)35(33-18-14-26(4)46-33)39-40(36)45-48-44-39/h13-20,23-24H,5-12,21-22H2,1-4H3.
What are the key properties of 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 697.00 g/mol, XLogP of 13.92, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 118244454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).