4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C57H58F3N3S3 — CID 122625766

IUPAC4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(-c3ccc(C)cc3)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(F)(F)F)cc6)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C57H58F3N3S3/c1-4-6-8-10-12-14-16-44(17-15-13-11-9-7-5-2)63-49-36-41(39-20-18-38(3)19-21-39)24-28-45(49)46-29-25-42(37-50(46)63)52-33-35-54(65-52)48-31-30-47(55-56(48)62-66-61-55)53-34-32-51(64-53)40-22-26-43(27-23-40)57(58,59)60/h18-37,44H,4-17H2,1-3H3
InChIKeyMNMJOWKZNHMHJS-UHFFFAOYSA-N
MW938.31 g/mol
LogP19.63
Rot. Bonds20

About 4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 122625766) has the molecular formula C57H58F3N3S3 and a molecular weight of 938.31 g/mol. Its IUPAC name is 4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID122625766
Molecular FormulaC57H58F3N3S3
Molecular Weight938.31 g/mol
Exact Mass937.37
IUPAC Name4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(-c3ccc(C)cc3)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(F)(F)F)cc6)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C57H58F3N3S3/c1-4-6-8-10-12-14-16-44(17-15-13-11-9-7-5-2)63-49-36-41(39-20-18-38(3)19-21-39)24-28-45(49)46-29-25-42(37-50(46)63)52-33-35-54(65-52)48-31-30-47(55-56(48)62-66-61-55)53-34-32-51(64-53)40-22-26-43(27-23-40)57(58,59)60/h18-37,44H,4-17H2,1-3H3
InChIKeyMNMJOWKZNHMHJS-UHFFFAOYSA-N
XLogP19.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.31
LogP ≤ 519.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 122625766) is 4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCCCC)n1c2cc(-c3ccc(C)cc3)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(F)(F)F)cc6)s5)c5nsnc45)s3)cc21.
What is the InChIKey of 4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is MNMJOWKZNHMHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F3N3S3/c1-4-6-8-10-12-14-16-44(17-15-13-11-9-7-5-2)63-49-36-41(39-20-18-38(3)19-21-39)24-28-45(49)46-29-25-42(37-50(46)63)52-33-35-54(65-52)48-31-30-47(55-56(48)62-66-61-55)53-34-32-51(64-53)40-22-26-43(27-23-40)57(58,59)60/h18-37,44H,4-17H2,1-3H3.
What are the key properties of 4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 938.31 g/mol, XLogP of 19.63, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[9-heptadecan-9-yl-7-(4-methylphenyl)carbazol-2-yl]thiophen-2-yl]-7-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 122625766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).