4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C64H72N2S3 — CID 87794108

IUPAC4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C64H72N2S3/c1-5-9-13-21-39-63(40-22-14-10-6-2)53-27-19-17-25-47(53)49-31-29-45(43-55(49)63)57-35-37-59(67-57)51-33-34-52(62-61(51)65-69-66-62)60-38-36-58(68-60)46-30-32-50-48-26-18-20-28-54(48)64(56(50)44-46,41-23-15-11-7-3)42-24-16-12-8-4/h17-20,25-38,43-44H,5-16,21-24,39-42H2,1-4H3
InChIKeyCNOMHONRQAQPEO-UHFFFAOYSA-N
MW965.49 g/mol
LogP20.90
Rot. Bonds24

About 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 87794108) has the molecular formula C64H72N2S3 and a molecular weight of 965.49 g/mol. Its IUPAC name is 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID87794108
Molecular FormulaC64H72N2S3
Molecular Weight965.49 g/mol
Exact Mass964.49
IUPAC Name4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C64H72N2S3/c1-5-9-13-21-39-63(40-22-14-10-6-2)53-27-19-17-25-47(53)49-31-29-45(43-55(49)63)57-35-37-59(67-57)51-33-34-52(62-61(51)65-69-66-62)60-38-36-58(68-60)46-30-32-50-48-26-18-20-28-54(48)64(56(50)44-46,41-23-15-11-7-3)42-24-16-12-8-4/h17-20,25-38,43-44H,5-16,21-24,39-42H2,1-4H3
InChIKeyCNOMHONRQAQPEO-UHFFFAOYSA-N
XLogP20.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.49
LogP ≤ 520.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 87794108) is 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)s5)c5nsnc45)s3)cc21.
What is the InChIKey of 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is CNOMHONRQAQPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72N2S3/c1-5-9-13-21-39-63(40-22-14-10-6-2)53-27-19-17-25-47(53)49-31-29-45(43-55(49)63)57-35-37-59(67-57)51-33-34-52(62-61(51)65-69-66-62)60-38-36-58(68-60)46-30-32-50-48-26-18-20-28-54(48)64(56(50)44-46,41-23-15-11-7-3)42-24-16-12-8-4/h17-20,25-38,43-44H,5-16,21-24,39-42H2,1-4H3.
What are the key properties of 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 965.49 g/mol, XLogP of 20.90, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 87794108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).